2-phenylsulfanylbenzoic acid

C13H10O2S — CID 15210

IUPAC2-phenylsulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1ccccc1
InChIInChI=1S/C13H10O2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)
InChIKeyPMLBXJKQYSENQH-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.54
Rot. Bonds3

About 2-phenylsulfanylbenzoic acid

2-phenylsulfanylbenzoic acid (PubChem CID 15210) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-phenylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-phenylsulfanylbenzoic acid
PubChem CID15210
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name2-phenylsulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1ccccc1
InChIInChI=1S/C13H10O2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)
InChIKeyPMLBXJKQYSENQH-UHFFFAOYSA-N
XLogP3.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Thimerosal
CID 16684434
2-Mercaptobenzoic Acid
CID 5443
Salirasib
CID 5469318
Dithiodibenzoic acid
CID 8409
Benzo(b)thiophene-2-carboxylic acid
CID 95864
(o-Carboxyphenylthio)acetic acid
CID 8660
2-(Methylthio)benzoic acid
CID 19498
4-(Methylthio)benzoic acid
CID 83230
4-Mercaptobenzoic acid
CID 95738
3-(Methylthio)benzoic Acid
CID 220329
Benzoic acid, 4-(phenylsulfonyl)-
CID 79322
Ethylmercury thiosalicylate
CID 67361

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylbenzoic acid?
The IUPAC name of 2-phenylsulfanylbenzoic acid (CID 15210) is 2-phenylsulfanylbenzoic acid.
What is the SMILES notation for 2-phenylsulfanylbenzoic acid?
The canonical SMILES for 2-phenylsulfanylbenzoic acid is O=C(O)c1ccccc1Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanylbenzoic acid?
The InChIKey is PMLBXJKQYSENQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15).
What are the key properties of 2-phenylsulfanylbenzoic acid?
2-phenylsulfanylbenzoic acid has a molecular weight of 230.29 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylbenzoic acid is sourced from PubChem (CID 15210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).