4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid

C11H14ClNO2S — CID 62213803

IUPAC4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid
SMILESCC(CCC(=O)O)Sc1ccc(Cl)cc1N
InChIInChI=1S/C11H14ClNO2S/c1-7(2-5-11(14)15)16-10-4-3-8(12)6-9(10)13/h3-4,6-7H,2,5,13H2,1H3,(H,14,15)
InChIKeyDWNCWIGOPUDVRX-UHFFFAOYSA-N
MW259.76 g/mol
LogP3.27
Rot. Bonds5

About 4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid

4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid (PubChem CID 62213803) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is 4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid.

Molecular Properties

Compound Name4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid
PubChem CID62213803
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid
SMILESCC(CCC(=O)O)Sc1ccc(Cl)cc1N
InChIInChI=1S/C11H14ClNO2S/c1-7(2-5-11(14)15)16-10-4-3-8(12)6-9(10)13/h3-4,6-7H,2,5,13H2,1H3,(H,14,15)
InChIKeyDWNCWIGOPUDVRX-UHFFFAOYSA-N
XLogP3.27
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 53.27
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

4-(4-amino-2-chlorophenyl)sulfanylpentanoic acid
CID 62214157
4-(4-chlorophenyl)sulfanylpentanoic acid
CID 62213263
3-(2-amino-4-methylphenyl)sulfanylbutanoic acid
CID 14264292
4-(3,4-difluorophenyl)sulfanylpentanoic acid
CID 62215056
3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 61319859
4-(2-amino-4-bromophenyl)sulfanylpentanehydrazide
CID 63590454
2-(2-amino-4-chlorophenyl)sulfanyl-N-phenylpropanamide
CID 43117508
3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid
CID 79889766
3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid
CID 70989078
2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 43117482
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid?
The IUPAC name of 4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid (CID 62213803) is 4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid.
What is the SMILES notation for 4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid?
The canonical SMILES for 4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid is CC(CCC(=O)O)Sc1ccc(Cl)cc1N.
What is the InChIKey of 4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid?
The InChIKey is DWNCWIGOPUDVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-7(2-5-11(14)15)16-10-4-3-8(12)6-9(10)13/h3-4,6-7H,2,5,13H2,1H3,(H,14,15).
What are the key properties of 4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid?
4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid has a molecular weight of 259.76 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid is sourced from PubChem (CID 62213803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).