2-[4-amino-3-(chloro-dimethyl-oxo-λ6-sulfanyl)phenyl]acetic acid

C10H14ClNO3S — CID 166653003

IUPAC2-[4-amino-3-(chloro-dimethyl-oxo-λ6-sulfanyl)phenyl]acetic acid
SMILESCS(C)(=O)(Cl)c1cc(CC(=O)O)ccc1N
InChIInChI=1S/C10H14ClNO3S/c1-16(2,11,15)9-5-7(6-10(13)14)3-4-8(9)12/h3-5H,6,12H2,1-2H3,(H,13,14)
InChIKeyFKBFVRAZRFJCEI-UHFFFAOYSA-N
MW263.75 g/mol
LogP1.49
Rot. Bonds3

About 2-[4-amino-3-(chloro-dimethyl-oxo-λ6-sulfanyl)phenyl]acetic acid

2-[4-amino-3-(chloro-dimethyl-oxo-λ6-sulfanyl)phenyl]acetic acid (PubChem CID 166653003) has the molecular formula C10H14ClNO3S and a molecular weight of 263.75 g/mol. Its IUPAC name is 2-[4-amino-3-(chloro-dimethyl-oxo-λ6-sulfanyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-amino-3-(chloro-dimethyl-oxo-λ6-sulfanyl)phenyl]acetic acid
PubChem CID166653003
Molecular FormulaC10H14ClNO3S
Molecular Weight263.75 g/mol
Exact Mass263.04
IUPAC Name2-[4-amino-3-(chloro-dimethyl-oxo-λ6-sulfanyl)phenyl]acetic acid
SMILESCS(C)(=O)(Cl)c1cc(CC(=O)O)ccc1N
InChIInChI=1S/C10H14ClNO3S/c1-16(2,11,15)9-5-7(6-10(13)14)3-4-8(9)12/h3-5H,6,12H2,1-2H3,(H,13,14)
InChIKeyFKBFVRAZRFJCEI-UHFFFAOYSA-N
XLogP1.49
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(chloro-dimethyl-oxo-λ6-sulfanyl)phenyl]acetic acid?
The IUPAC name of 2-[4-amino-3-(chloro-dimethyl-oxo-λ6-sulfanyl)phenyl]acetic acid (CID 166653003) is 2-[4-amino-3-(chloro-dimethyl-oxo-λ6-sulfanyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-amino-3-(chloro-dimethyl-oxo-λ6-sulfanyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-amino-3-(chloro-dimethyl-oxo-λ6-sulfanyl)phenyl]acetic acid is CS(C)(=O)(Cl)c1cc(CC(=O)O)ccc1N.
What is the InChIKey of 2-[4-amino-3-(chloro-dimethyl-oxo-λ6-sulfanyl)phenyl]acetic acid?
The InChIKey is FKBFVRAZRFJCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3S/c1-16(2,11,15)9-5-7(6-10(13)14)3-4-8(9)12/h3-5H,6,12H2,1-2H3,(H,13,14).
What are the key properties of 2-[4-amino-3-(chloro-dimethyl-oxo-λ6-sulfanyl)phenyl]acetic acid?
2-[4-amino-3-(chloro-dimethyl-oxo-λ6-sulfanyl)phenyl]acetic acid has a molecular weight of 263.75 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(chloro-dimethyl-oxo-λ6-sulfanyl)phenyl]acetic acid is sourced from PubChem (CID 166653003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).