(Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid

C9H7ClO2S — CID 708632

IUPAC(Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1ccccc1Cl
InChIInChI=1S/C9H7ClO2S/c10-7-4-2-1-3-6(7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5-
InChIKeyMDRWHBKNJMNZNG-YVMONPNESA-N
MW214.67 g/mol
LogP2.70
Rot. Bonds2

About (Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid

(Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid (PubChem CID 708632) has the molecular formula C9H7ClO2S and a molecular weight of 214.67 g/mol. Its IUPAC name is (Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid
PubChem CID708632
Molecular FormulaC9H7ClO2S
Molecular Weight214.67 g/mol
Exact Mass213.99
IUPAC Name(Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1ccccc1Cl
InChIInChI=1S/C9H7ClO2S/c10-7-4-2-1-3-6(7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5-
InChIKeyMDRWHBKNJMNZNG-YVMONPNESA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(7-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid
CID 90668191
2-[(2-chlorophenyl)methylidene]butanoic acid
CID 54425924
(Z)-3-phenyl-2-sulfanylprop-2-enoic acid
CID 5396334
1-chloro-2-(2,2-dichloroethenyl)benzene
CID 11298721
(E)-3-(2-chlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43244503
(Z)-3-(2-chlorophenyl)-2-fluoroprop-2-enoyl chloride
CID 58417700
1-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-2-chlorobenzene
CID 42604498
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 68604703
2-[(2-chlorophenyl)methylidene]-3-oxobutanamide
CID 3496380
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(2-chlorophenyl)prop-2-enoic acid
CID 83954282
3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid
CID 73474273

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid (CID 708632) is (Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid is O=C(O)/C(S)=C/c1ccccc1Cl.
What is the InChIKey of (Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid?
The InChIKey is MDRWHBKNJMNZNG-YVMONPNESA-N. The full InChI is InChI=1S/C9H7ClO2S/c10-7-4-2-1-3-6(7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5-.
What are the key properties of (Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid?
(Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid has a molecular weight of 214.67 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 708632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).