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ZINC02994831,,, :Molecular Weight348.88684 [g/mol]Molecular FormulaC

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摘 要:ZINC02994831,,, :Molecular Weight348.88684 [g/mol]Molecular FormulaC19H21ClO2SXLogP6.5H-Bond Donor0H-Bond Acceptor2Rotatable Bond Count8Exact Mass348.095078MonoIsotopic Mass348.095078Topological Polar Surface Area18.5Heavy Atom Count23Formal Charge
[Synonyms]
ZINC02994831


Properties Computed from Structure:Molecular Weight348.88684 [g/mol]Molecular FormulaC19H21ClO2SXLogP6.5H-Bond Donor0H-Bond Acceptor2Rotatable Bond Count8Exact Mass348.095078MonoIsotopic Mass348.095078Topological Polar Surface Area18.5Heavy Atom Count23Formal Charge0Complexity342Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 1-[3-(4-chlorophenyl)sulfanylpropoxy]-2-methoxy-4-[(E)-prop-1-enyl]
benzene
Canonical SMILES: CC=CC1=CC(=C(C=C1)OCCCSC2=CC=C(C=C2)Cl)OC
Isomeric SMILES: C\C=C\C1=CC(=C(C=C1)OCCCSC2=CC=C(C=C2)Cl)OC
InChI: InChI=1/C19H21ClO2S/c1-3-5-15-6-11-18(19(14-15)21-2)22-12-4-13-23-17-9-
7-16(20)8-10-17/h3,5-11,14H,4,12-13H2,1-2H3/b5-3+


Compound Info:CID: 2292138  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 15 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 8997158 - External ID: 2292138

Substance Vendors: 3 Links
   ChemBridge ( 1 )
SID: 3476643 - External ID: 6497640
   ChemSpider ( 1 )
SID: 29789851 - External ID: 1713673
   ZINC ( 1 )
SID: 2704830 - External ID: ZINC02994831

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2704830 - External ID: ZINC02994831

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2292138Molecular Weight348.88684 [g/mol]Molecular FormulaC19H21ClO2SXLogP6.5H-Bond Donor0H-Bond Acceptor2  Links
Chemical Structure Search

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[Structure]
ZINC02994831,,,   :Molecular Weight348.88684 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight348.88684 [g/mol]
Molecular FormulaC19H21ClO2S
XLogP6.5
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count8
Exact Mass348.095078
MonoIsotopic Mass348.095078
Topological Polar Surface Area18.5
Heavy Atom Count23
Formal Charge0
Complexity342
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-[3-(4-chlorophenyl)sulfanylpropoxy]-2-methoxy-4-[(E)-prop-1-enyl]
benzene
Canonical SMILES: CC=CC1=CC(=C(C=C1)OCCCSC2=CC=C(C=C2)Cl)OC
Isomeric SMILES: C\C=C\C1=CC(=C(C=C1)OCCCSC2=CC=C(C=C2)Cl)OC
InChI: InChI=1/C19H21ClO2S/c1-3-5-15-6-11-18(19(14-15)21-2)22-12-4-13-23-17-9-
7-16(20)8-10-17/h3,5-11,14H,4,12-13H2,1-2H3/b5-3+

 
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