2-[2-(4-chlorophenyl)sulfanylethylamino]acetic acid

C10H12ClNO2S — CID 10243619

IUPAC2-[2-(4-chlorophenyl)sulfanylethylamino]acetic acid
SMILESO=C(O)CNCCSc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2S/c11-8-1-3-9(4-2-8)15-6-5-12-7-10(13)14/h1-4,12H,5-7H2,(H,13,14)
InChIKeySXVXVAPJICBEFD-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.11
Rot. Bonds6

About 2-[2-(4-chlorophenyl)sulfanylethylamino]acetic acid

2-[2-(4-chlorophenyl)sulfanylethylamino]acetic acid (PubChem CID 10243619) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfanylethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfanylethylamino]acetic acid
PubChem CID10243619
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name2-[2-(4-chlorophenyl)sulfanylethylamino]acetic acid
SMILESO=C(O)CNCCSc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2S/c11-8-1-3-9(4-2-8)15-6-5-12-7-10(13)14/h1-4,12H,5-7H2,(H,13,14)
InChIKeySXVXVAPJICBEFD-UHFFFAOYSA-N
XLogP2.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfanylethylamino]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfanylethylamino]acetic acid (CID 10243619) is 2-[2-(4-chlorophenyl)sulfanylethylamino]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfanylethylamino]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfanylethylamino]acetic acid is O=C(O)CNCCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfanylethylamino]acetic acid?
The InChIKey is SXVXVAPJICBEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c11-8-1-3-9(4-2-8)15-6-5-12-7-10(13)14/h1-4,12H,5-7H2,(H,13,14).
What are the key properties of 2-[2-(4-chlorophenyl)sulfanylethylamino]acetic acid?
2-[2-(4-chlorophenyl)sulfanylethylamino]acetic acid has a molecular weight of 245.73 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfanylethylamino]acetic acid is sourced from PubChem (CID 10243619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).