2-[amino(thiolan-3-yl)methyl]benzoic acid

C12H15NO2S — CID 105499476

IUPAC2-[amino(thiolan-3-yl)methyl]benzoic acid
SMILESNC(c1ccccc1C(=O)O)C1CCSC1
InChIInChI=1S/C12H15NO2S/c13-11(8-5-6-16-7-8)9-3-1-2-4-10(9)12(14)15/h1-4,8,11H,5-7,13H2,(H,14,15)
InChIKeyMSBKPIRILJZVNB-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.14
Rot. Bonds3

About 2-[amino(thiolan-3-yl)methyl]benzoic acid

2-[amino(thiolan-3-yl)methyl]benzoic acid (PubChem CID 105499476) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-[amino(thiolan-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[amino(thiolan-3-yl)methyl]benzoic acid
PubChem CID105499476
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-[amino(thiolan-3-yl)methyl]benzoic acid
SMILESNC(c1ccccc1C(=O)O)C1CCSC1
InChIInChI=1S/C12H15NO2S/c13-11(8-5-6-16-7-8)9-3-1-2-4-10(9)12(14)15/h1-4,8,11H,5-7,13H2,(H,14,15)
InChIKeyMSBKPIRILJZVNB-UHFFFAOYSA-N
XLogP2.14
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3-dimethylphenyl)-(thiolan-3-yl)methanamine
CID 105140674
2-[hydroxy(thiolan-3-yl)methyl]phenol
CID 115027036
(2-fluorophenyl)-(thian-4-yl)methanamine
CID 82391625
2-[(R)-amino(cyclopropyl)methyl]-5-fluorobenzoic acid
CID 131869097
2-(thiolan-3-ylmethyl)benzoic acid
CID 105479602
methyl 2-[(S)-amino(cyclobutyl)methyl]benzoate
CID 171230674
methyl 2-[(R)-amino(cyclopentyl)methyl]benzoate;hydrochloride
CID 171211078
(2-chloro-5-fluorophenyl)-(thiolan-3-yl)methanamine
CID 105397355
2-(1-cyclohexylethyl)benzoic acid
CID 115038988
2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 66516096
2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid
CID 43296386
2-[(R)-amino(cyclopropyl)methyl]phenol;hydrochloride
CID 171200964

Frequently Asked Questions

What is the IUPAC name of 2-[amino(thiolan-3-yl)methyl]benzoic acid?
The IUPAC name of 2-[amino(thiolan-3-yl)methyl]benzoic acid (CID 105499476) is 2-[amino(thiolan-3-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[amino(thiolan-3-yl)methyl]benzoic acid?
The canonical SMILES for 2-[amino(thiolan-3-yl)methyl]benzoic acid is NC(c1ccccc1C(=O)O)C1CCSC1.
What is the InChIKey of 2-[amino(thiolan-3-yl)methyl]benzoic acid?
The InChIKey is MSBKPIRILJZVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c13-11(8-5-6-16-7-8)9-3-1-2-4-10(9)12(14)15/h1-4,8,11H,5-7,13H2,(H,14,15).
What are the key properties of 2-[amino(thiolan-3-yl)methyl]benzoic acid?
2-[amino(thiolan-3-yl)methyl]benzoic acid has a molecular weight of 237.32 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(thiolan-3-yl)methyl]benzoic acid is sourced from PubChem (CID 105499476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).