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

C9H10ClNO2S — CID 117034731

IUPAC3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid
SMILESNC(CC(=O)O)Sc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNO2S/c10-6-1-3-7(4-2-6)14-8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKeyDJFIQEZVIWAOQJ-UHFFFAOYSA-N
MW231.70 g/mol
LogP2.19
Rot. Bonds4

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

3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid (PubChem CID 117034731) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is 3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid
PubChem CID117034731
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Name3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid
SMILESNC(CC(=O)O)Sc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNO2S/c10-6-1-3-7(4-2-6)14-8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKeyDJFIQEZVIWAOQJ-UHFFFAOYSA-N
XLogP2.19
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 117034739
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194
4-(4-chlorophenyl)sulfanylpentanoic acid
CID 62213263
2-(4-chlorophenyl)sulfanylbutanamide
CID 43916551
(2R)-2-(4-chlorophenyl)sulfanylbutanamide
CID 38010728
(3R)-3-(4-chlorophenyl)sulfanylbutanoate
CID 7557534
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid
CID 117034735
3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid
CID 170872869
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid
CID 79146704
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid?
The IUPAC name of 3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid (CID 117034731) is 3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid is NC(CC(=O)O)Sc1ccc(Cl)cc1.
What is the InChIKey of 3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid?
The InChIKey is DJFIQEZVIWAOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c10-6-1-3-7(4-2-6)14-8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13).
What are the key properties of 3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid?
3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid has a molecular weight of 231.70 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 117034731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).