3-[4-[(3,4-dichlorophenyl)sulfanylmethyl]phenyl]prop-2-enoic acid

C16H12Cl2O2S — CID 77070016

IUPAC3-[4-[(3,4-dichlorophenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CSc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H12Cl2O2S/c17-14-7-6-13(9-15(14)18)21-10-12-3-1-11(2-4-12)5-8-16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyDILFBXMHXLALMX-UHFFFAOYSA-N
MW339.24 g/mol
LogP5.38
Rot. Bonds5

About 3-[4-[(3,4-dichlorophenyl)sulfanylmethyl]phenyl]prop-2-enoic acid

3-[4-[(3,4-dichlorophenyl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 77070016) has the molecular formula C16H12Cl2O2S and a molecular weight of 339.24 g/mol. Its IUPAC name is 3-[4-[(3,4-dichlorophenyl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(3,4-dichlorophenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID77070016
Molecular FormulaC16H12Cl2O2S
Molecular Weight339.24 g/mol
Exact Mass337.99
IUPAC Name3-[4-[(3,4-dichlorophenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CSc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H12Cl2O2S/c17-14-7-6-13(9-15(14)18)21-10-12-3-1-11(2-4-12)5-8-16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyDILFBXMHXLALMX-UHFFFAOYSA-N
XLogP5.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.24
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dichlorophenyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(3,4-dichlorophenyl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 77070016) is 3-[4-[(3,4-dichlorophenyl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(3,4-dichlorophenyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(3,4-dichlorophenyl)sulfanylmethyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CSc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3-[4-[(3,4-dichlorophenyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is DILFBXMHXLALMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O2S/c17-14-7-6-13(9-15(14)18)21-10-12-3-1-11(2-4-12)5-8-16(19)20/h1-9H,10H2,(H,19,20).
What are the key properties of 3-[4-[(3,4-dichlorophenyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
3-[4-[(3,4-dichlorophenyl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 339.24 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-dichlorophenyl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77070016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).