3-amino-4-phenylsulfanylbenzoic acid

C13H11NO2S — CID 12590364

IUPAC3-amino-4-phenylsulfanylbenzoic acid
SMILESNc1cc(C(=O)O)ccc1Sc1ccccc1
InChIInChI=1S/C13H11NO2S/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8H,14H2,(H,15,16)
InChIKeyDNGMNSVVXGMRGH-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.12
Rot. Bonds3

About 3-amino-4-phenylsulfanylbenzoic acid

3-amino-4-phenylsulfanylbenzoic acid (PubChem CID 12590364) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-amino-4-phenylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-phenylsulfanylbenzoic acid
PubChem CID12590364
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name3-amino-4-phenylsulfanylbenzoic acid
SMILESNc1cc(C(=O)O)ccc1Sc1ccccc1
InChIInChI=1S/C13H11NO2S/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8H,14H2,(H,15,16)
InChIKeyDNGMNSVVXGMRGH-UHFFFAOYSA-N
XLogP3.12
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(4-aminophenyl)sulfanylbenzoic acid
CID 91880002
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid
CID 22351973
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid
CID 91879999
3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid
CID 58871989
2-(2-amino-4-carboxyphenyl)sulfanyl-4-methylbenzoic acid
CID 118368452
[3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone
CID 46862067
3-amino-4-hydroxybenzoic acid
CID 161134080
4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid
CID 91880001
1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone
CID 82177453
3-amino-4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 56772790
3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid
CID 66126171

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-phenylsulfanylbenzoic acid?
The IUPAC name of 3-amino-4-phenylsulfanylbenzoic acid (CID 12590364) is 3-amino-4-phenylsulfanylbenzoic acid.
What is the SMILES notation for 3-amino-4-phenylsulfanylbenzoic acid?
The canonical SMILES for 3-amino-4-phenylsulfanylbenzoic acid is Nc1cc(C(=O)O)ccc1Sc1ccccc1.
What is the InChIKey of 3-amino-4-phenylsulfanylbenzoic acid?
The InChIKey is DNGMNSVVXGMRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8H,14H2,(H,15,16).
What are the key properties of 3-amino-4-phenylsulfanylbenzoic acid?
3-amino-4-phenylsulfanylbenzoic acid has a molecular weight of 245.30 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-phenylsulfanylbenzoic acid is sourced from PubChem (CID 12590364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).