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

C8H8ClNO2S — CID 142012544

IUPAC2-[(4-chlorophenyl)sulfanylamino]acetic acid
SMILESO=C(O)CNSc1ccc(Cl)cc1
InChIInChI=1S/C8H8ClNO2S/c9-6-1-3-7(4-2-6)13-10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
InChIKeyPAZRFLRPMMYBQW-UHFFFAOYSA-N
MW217.68 g/mol
LogP2.02
Rot. Bonds4

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

2-[(4-chlorophenyl)sulfanylamino]acetic acid (PubChem CID 142012544) has the molecular formula C8H8ClNO2S and a molecular weight of 217.68 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylamino]acetic acid
PubChem CID142012544
Molecular FormulaC8H8ClNO2S
Molecular Weight217.68 g/mol
Exact Mass217.00
IUPAC Name2-[(4-chlorophenyl)sulfanylamino]acetic acid
SMILESO=C(O)CNSc1ccc(Cl)cc1
InChIInChI=1S/C8H8ClNO2S/c9-6-1-3-7(4-2-6)13-10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
InChIKeyPAZRFLRPMMYBQW-UHFFFAOYSA-N
XLogP2.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid
CID 162681506
2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 676713
2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid
CID 142012463
2-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]acetic acid
CID 12957639
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetic acid
CID 81354147
3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid
CID 117034731
4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid
CID 15943018
methyl 2-[(4-methylphenyl)sulfanylamino]acetate;1,1,1-trichloroethane
CID 88672837
2-[[(4-chlorobenzoyl)amino]carbamoylamino]acetic acid
CID 172764619
4-(4-chlorophenyl)sulfanylpentanoic acid
CID 62213263
2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 63650372
ethyl 2-(phenylsulfanylamino)acetate
CID 10910831

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylamino]acetic acid?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylamino]acetic acid (CID 142012544) is 2-[(4-chlorophenyl)sulfanylamino]acetic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylamino]acetic acid?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylamino]acetic acid is O=C(O)CNSc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylamino]acetic acid?
The InChIKey is PAZRFLRPMMYBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2S/c9-6-1-3-7(4-2-6)13-10-5-8(11)12/h1-4,10H,5H2,(H,11,12).
What are the key properties of 2-[(4-chlorophenyl)sulfanylamino]acetic acid?
2-[(4-chlorophenyl)sulfanylamino]acetic acid has a molecular weight of 217.68 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylamino]acetic acid is sourced from PubChem (CID 142012544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).