2-chloro-5-(thiolan-3-ylamino)benzoic acid

C11H12ClNO2S — CID 43736227

IUPAC2-chloro-5-(thiolan-3-ylamino)benzoic acid
SMILESO=C(O)c1cc(NC2CCSC2)ccc1Cl
InChIInChI=1S/C11H12ClNO2S/c12-10-2-1-7(5-9(10)11(14)15)13-8-3-4-16-6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15)
InChIKeySMFYYFVXDVHLDK-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.96
Rot. Bonds3

About 2-chloro-5-(thiolan-3-ylamino)benzoic acid

2-chloro-5-(thiolan-3-ylamino)benzoic acid (PubChem CID 43736227) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is 2-chloro-5-(thiolan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(thiolan-3-ylamino)benzoic acid
PubChem CID43736227
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Name2-chloro-5-(thiolan-3-ylamino)benzoic acid
SMILESO=C(O)c1cc(NC2CCSC2)ccc1Cl
InChIInChI=1S/C11H12ClNO2S/c12-10-2-1-7(5-9(10)11(14)15)13-8-3-4-16-6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15)
InChIKeySMFYYFVXDVHLDK-UHFFFAOYSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(cyclohexylamino)benzoic acid
CID 43736277
N-[4-chloro-3-(trifluoromethyl)phenyl]thiolan-3-amine
CID 43132893
2-chloro-5-[(3-methylcyclobutyl)amino]benzoic acid
CID 103561486
2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid
CID 114817395
4-(thiolan-3-ylamino)pyridine-2-carboxylic acid
CID 103063321
2,6-dichloro-4-(thiolan-3-ylamino)phenol
CID 107678926
2-chloro-5-[(1-ethylpiperidin-4-yl)amino]benzoic acid
CID 43736226
3-chloro-2-(thiolan-3-ylamino)pyridine-4-carboxylic acid
CID 107063139
2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid
CID 43736297
3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 107191432
5-bromo-2-(thiolan-3-ylamino)benzoic acid
CID 103064834
N-(3-bromo-4-chlorophenyl)thian-4-amine
CID 75356399

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(thiolan-3-ylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(thiolan-3-ylamino)benzoic acid (CID 43736227) is 2-chloro-5-(thiolan-3-ylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(thiolan-3-ylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(thiolan-3-ylamino)benzoic acid is O=C(O)c1cc(NC2CCSC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(thiolan-3-ylamino)benzoic acid?
The InChIKey is SMFYYFVXDVHLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c12-10-2-1-7(5-9(10)11(14)15)13-8-3-4-16-6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15).
What are the key properties of 2-chloro-5-(thiolan-3-ylamino)benzoic acid?
2-chloro-5-(thiolan-3-ylamino)benzoic acid has a molecular weight of 257.74 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(thiolan-3-ylamino)benzoic acid is sourced from PubChem (CID 43736227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).