5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid

C10H12ClNO3S — CID 107198842

IUPAC5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid
SMILESCC(CO)Sc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C10H12ClNO3S/c1-5(4-13)16-9-7(10(14)15)2-6(12)3-8(9)11/h2-3,5,13H,4,12H2,1H3,(H,14,15)
InChIKeyUQXJJJMNKMZTPM-UHFFFAOYSA-N
MW261.73 g/mol
LogP2.09
Rot. Bonds4

About 5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid

5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid (PubChem CID 107198842) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid
PubChem CID107198842
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid
SMILESCC(CO)Sc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C10H12ClNO3S/c1-5(4-13)16-9-7(10(14)15)2-6(12)3-8(9)11/h2-3,5,13H,4,12H2,1H3,(H,14,15)
InChIKeyUQXJJJMNKMZTPM-UHFFFAOYSA-N
XLogP2.09
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoic acid
CID 107198419
5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 107198631
5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid
CID 107198800
5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid
CID 107194462
5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid
CID 107198430
5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107198453
5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid
CID 107196717
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid
CID 107194827
5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid
CID 107195327
5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid
CID 107195686
5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 107198873
5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107198695

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid (CID 107198842) is 5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid is CC(CO)Sc1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid?
The InChIKey is UQXJJJMNKMZTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-5(4-13)16-9-7(10(14)15)2-6(12)3-8(9)11/h2-3,5,13H,4,12H2,1H3,(H,14,15).
What are the key properties of 5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid?
5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid has a molecular weight of 261.73 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 107198842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).