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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Related Compounds

(E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233211
3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 77025025
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4220929
4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 79149177
3-(4-aminosulfanylphenyl)prop-2-enoic acid
CID 154269247
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 113371633
2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371628
N-[4-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]acetamide
CID 18209765
3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 68848924
methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698679

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).