2-(3-aminophenyl)sulfanylbutanoic acid

C10H13NO2S — CID 79133300

IUPAC2-(3-aminophenyl)sulfanylbutanoic acid
SMILESCCC(Sc1cccc(N)c1)C(=O)O
InChIInChI=1S/C10H13NO2S/c1-2-9(10(12)13)14-8-5-3-4-7(11)6-8/h3-6,9H,2,11H2,1H3,(H,12,13)
InChIKeyZDCCSWPLKJDFMC-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.22
Rot. Bonds4

About 2-(3-aminophenyl)sulfanylbutanoic acid

2-(3-aminophenyl)sulfanylbutanoic acid (PubChem CID 79133300) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanylbutanoic acid
PubChem CID79133300
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name2-(3-aminophenyl)sulfanylbutanoic acid
SMILESCCC(Sc1cccc(N)c1)C(=O)O
InChIInChI=1S/C10H13NO2S/c1-2-9(10(12)13)14-8-5-3-4-7(11)6-8/h3-6,9H,2,11H2,1H3,(H,12,13)
InChIKeyZDCCSWPLKJDFMC-UHFFFAOYSA-N
XLogP2.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.22
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

(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid
CID 66349013
2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide
CID 18894354
2-(3-aminophenyl)sulfanyl-N-naphthalen-1-ylbutanamide
CID 18894343
2-(3-aminophenyl)sulfanyl-N-(2-fluorophenyl)butanamide
CID 18894352
2-(3-aminophenyl)sulfanyl-N-(4-methoxyphenyl)butanamide
CID 18894350
2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 18894310
2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 18894694
2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide
CID 18894361
ethyl 3-(3-aminophenyl)sulfanylbutanoate
CID 79133925
3-hydroxy-2-(3-methylphenyl)sulfanylpropanoic acid
CID 61242350
2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid
CID 68528848

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanylbutanoic acid?
The IUPAC name of 2-(3-aminophenyl)sulfanylbutanoic acid (CID 79133300) is 2-(3-aminophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(3-aminophenyl)sulfanylbutanoic acid?
The canonical SMILES for 2-(3-aminophenyl)sulfanylbutanoic acid is CCC(Sc1cccc(N)c1)C(=O)O.
What is the InChIKey of 2-(3-aminophenyl)sulfanylbutanoic acid?
The InChIKey is ZDCCSWPLKJDFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-2-9(10(12)13)14-8-5-3-4-7(11)6-8/h3-6,9H,2,11H2,1H3,(H,12,13).
What are the key properties of 2-(3-aminophenyl)sulfanylbutanoic acid?
2-(3-aminophenyl)sulfanylbutanoic acid has a molecular weight of 211.29 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 79133300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).