[(3S,4S)-4-aminothiolan-3-yl] benzoate

C11H13NO2S — CID 6545460

IUPAC[(3S,4S)-4-aminothiolan-3-yl] benzoate
SMILESN[C@@H]1CSC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C11H13NO2S/c12-9-6-15-7-10(9)14-11(13)8-4-2-1-3-5-8/h1-5,9-10H,6-7,12H2/t9-,10-/m1/s1
InChIKeyDUBRXCIPGRDPFR-NXEZZACHSA-N
MW223.30 g/mol
LogP1.29
Rot. Bonds2

About [(3S,4S)-4-aminothiolan-3-yl] benzoate

[(3S,4S)-4-aminothiolan-3-yl] benzoate (PubChem CID 6545460) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is [(3S,4S)-4-aminothiolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S)-4-aminothiolan-3-yl] benzoate
PubChem CID6545460
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name[(3S,4S)-4-aminothiolan-3-yl] benzoate
SMILESN[C@@H]1CSC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C11H13NO2S/c12-9-6-15-7-10(9)14-11(13)8-4-2-1-3-5-8/h1-5,9-10H,6-7,12H2/t9-,10-/m1/s1
InChIKeyDUBRXCIPGRDPFR-NXEZZACHSA-N
XLogP1.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,4S)-4-aminothiolan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride
CID 52993866
(4-aminooxan-3-yl) benzoate
CID 68668779
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
1,5-dithiocan-3-yl benzoate
CID 20737187
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(1R,2S,3S,5S)-3-amino-5-benzoyloxy-2-fluorocyclopentyl]methyl benzoate
CID 10360962
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724
6-benzoyloxycyclohex-3-ene-1-carboxylic acid
CID 14484452

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-aminothiolan-3-yl] benzoate?
The IUPAC name of [(3S,4S)-4-aminothiolan-3-yl] benzoate (CID 6545460) is [(3S,4S)-4-aminothiolan-3-yl] benzoate.
What is the SMILES notation for [(3S,4S)-4-aminothiolan-3-yl] benzoate?
The canonical SMILES for [(3S,4S)-4-aminothiolan-3-yl] benzoate is N[C@@H]1CSC[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4S)-4-aminothiolan-3-yl] benzoate?
The InChIKey is DUBRXCIPGRDPFR-NXEZZACHSA-N. The full InChI is InChI=1S/C11H13NO2S/c12-9-6-15-7-10(9)14-11(13)8-4-2-1-3-5-8/h1-5,9-10H,6-7,12H2/t9-,10-/m1/s1.
What are the key properties of [(3S,4S)-4-aminothiolan-3-yl] benzoate?
[(3S,4S)-4-aminothiolan-3-yl] benzoate has a molecular weight of 223.30 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-aminothiolan-3-yl] benzoate is sourced from PubChem (CID 6545460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).