3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid

C10H12ClNO2S — CID 79146704

IUPAC3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc(N)c(Cl)c1
InChIInChI=1S/C10H12ClNO2S/c1-6(4-10(13)14)15-7-2-3-9(12)8(11)5-7/h2-3,5-6H,4,12H2,1H3,(H,13,14)
InChIKeySNAICVYPBHYKBA-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.88
Rot. Bonds4

About 3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid

3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid (PubChem CID 79146704) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is 3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid
PubChem CID79146704
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc(N)c(Cl)c1
InChIInChI=1S/C10H12ClNO2S/c1-6(4-10(13)14)15-7-2-3-9(12)8(11)5-7/h2-3,5-6H,4,12H2,1H3,(H,13,14)
InChIKeySNAICVYPBHYKBA-UHFFFAOYSA-N
XLogP2.88
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.88
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

methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate
CID 79149263
4-(1-carboxypropan-2-ylsulfanyl)benzoic acid
CID 21236581
2-chloro-4-(1-phenylethylsulfanyl)aniline
CID 79149539
3-(2-amino-4-methylphenyl)sulfanylbutanoic acid
CID 14264292
2-(4-amino-3-chlorophenyl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 79149634
2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid
CID 79149694
2-(4-amino-3-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79149876
3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid
CID 81273969
2-(4-amino-3-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 79149778
3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 117034739
4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid
CID 91879983
2-(4-amino-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide
CID 79150403

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid?
The IUPAC name of 3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid (CID 79146704) is 3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid?
The canonical SMILES for 3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid is CC(CC(=O)O)Sc1ccc(N)c(Cl)c1.
What is the InChIKey of 3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid?
The InChIKey is SNAICVYPBHYKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-6(4-10(13)14)15-7-2-3-9(12)8(11)5-7/h2-3,5-6H,4,12H2,1H3,(H,13,14).
What are the key properties of 3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid?
3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid has a molecular weight of 245.73 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 79146704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).