2-(5-chloro-2-sulfanylphenyl)acetic acid

C8H7ClO2S — CID 13158579

IUPAC2-(5-chloro-2-sulfanylphenyl)acetic acid
SMILESO=C(O)Cc1cc(Cl)ccc1S
InChIInChI=1S/C8H7ClO2S/c9-6-1-2-7(12)5(3-6)4-8(10)11/h1-3,12H,4H2,(H,10,11)
InChIKeyCATVWPJQLOYEFC-UHFFFAOYSA-N
MW202.66 g/mol
LogP2.26
Rot. Bonds2

About 2-(5-chloro-2-sulfanylphenyl)acetic acid

2-(5-chloro-2-sulfanylphenyl)acetic acid (PubChem CID 13158579) has the molecular formula C8H7ClO2S and a molecular weight of 202.66 g/mol. Its IUPAC name is 2-(5-chloro-2-sulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-sulfanylphenyl)acetic acid
PubChem CID13158579
Molecular FormulaC8H7ClO2S
Molecular Weight202.66 g/mol
Exact Mass201.99
IUPAC Name2-(5-chloro-2-sulfanylphenyl)acetic acid
SMILESO=C(O)Cc1cc(Cl)ccc1S
InChIInChI=1S/C8H7ClO2S/c9-6-1-2-7(12)5(3-6)4-8(10)11/h1-3,12H,4H2,(H,10,11)
InChIKeyCATVWPJQLOYEFC-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one
CID 131190522
2-[4-chloro-2-(hydroxymethyl)phenyl]acetic acid
CID 69113345
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
2-(5-ethyl-2-sulfanylphenyl)acetic acid
CID 91874058
2-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]acetic acid
CID 12957639
2-[5-chloro-2-(2,4-dichlorophenoxy)phenyl]acetic acid
CID 13409359
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921
2-[2-(4-tert-butylphenyl)-5-chlorophenyl]acetic acid
CID 11558530
4-chloro-2-(cyanomethyl)benzoic acid
CID 12603203
2-(3,5-dichloro-2-hydroxyphenyl)acetic acid
CID 70463293
2-(4-chloro-2,6-diethylphenyl)acetic acid
CID 66707717

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-sulfanylphenyl)acetic acid?
The IUPAC name of 2-(5-chloro-2-sulfanylphenyl)acetic acid (CID 13158579) is 2-(5-chloro-2-sulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(5-chloro-2-sulfanylphenyl)acetic acid?
The canonical SMILES for 2-(5-chloro-2-sulfanylphenyl)acetic acid is O=C(O)Cc1cc(Cl)ccc1S.
What is the InChIKey of 2-(5-chloro-2-sulfanylphenyl)acetic acid?
The InChIKey is CATVWPJQLOYEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2S/c9-6-1-2-7(12)5(3-6)4-8(10)11/h1-3,12H,4H2,(H,10,11).
What are the key properties of 2-(5-chloro-2-sulfanylphenyl)acetic acid?
2-(5-chloro-2-sulfanylphenyl)acetic acid has a molecular weight of 202.66 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-sulfanylphenyl)acetic acid is sourced from PubChem (CID 13158579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).