2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid

C12H9ClO3S2 — CID 54883405

IUPAC2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C12H9ClO3S2/c13-11-6-5-8(17-11)7-18(16)10-4-2-1-3-9(10)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyOHWYLQMVPQNRDY-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.41
Rot. Bonds4

About 2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid

2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid (PubChem CID 54883405) has the molecular formula C12H9ClO3S2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid
PubChem CID54883405
Molecular FormulaC12H9ClO3S2
Molecular Weight300.79 g/mol
Exact Mass299.97
IUPAC Name2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C12H9ClO3S2/c13-11-6-5-8(17-11)7-18(16)10-4-2-1-3-9(10)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyOHWYLQMVPQNRDY-UHFFFAOYSA-N
XLogP3.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic 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

2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid
CID 113371569
2-[(4-fluorophenyl)methylsulfinyl]benzoic acid
CID 54883693
2-[(R)-2-morpholin-4-ylethylsulfinyl]benzoic acid
CID 92966056
2-(2-carboxyphenyl)sulfinylbenzoic acid;manganese
CID 67782178
2-[(S)-butylsulfinyl]benzoic acid
CID 11009661
2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid
CID 105355772
2-[3-[(5-chlorothiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 138042604
2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]benzoic acid
CID 106039956
2-[2-(methylamino)-2-oxoethyl]sulfinylbenzoic acid
CID 60983630
2-(ethoxymethylsulfinyl)benzoic acid
CID 65369158
3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid
CID 115542498
(2S)-N-benzyl-2-[(R)-(5-chlorothiophen-2-yl)methylsulfinyl]propanamide
CID 95599579

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid (CID 54883405) is 2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid is O=C(O)c1ccccc1S(=O)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid?
The InChIKey is OHWYLQMVPQNRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3S2/c13-11-6-5-8(17-11)7-18(16)10-4-2-1-3-9(10)12(14)15/h1-6H,7H2,(H,14,15).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid?
2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid has a molecular weight of 300.79 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid is sourced from PubChem (CID 54883405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).