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

C11H14ClNO2S — CID 52993866

IUPAC[(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride
SMILESCl.N[C@@H]1CSC[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C11H13NO2S.ClH/c12-9-6-15-7-10(9)14-11(13)8-4-2-1-3-5-8;/h1-5,9-10H,6-7,12H2;1H/t9-,10+;/m1./s1
InChIKeyZHCUZRREEXOWTD-UXQCFNEQSA-N
MW259.76 g/mol
LogP1.71
Rot. Bonds2

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

[(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride (PubChem CID 52993866) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is [(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride.

Molecular Properties

Compound Name[(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride
PubChem CID52993866
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name[(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride
SMILESCl.N[C@@H]1CSC[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C11H13NO2S.ClH/c12-9-6-15-7-10(9)14-11(13)8-4-2-1-3-5-8;/h1-5,9-10H,6-7,12H2;1H/t9-,10+;/m1./s1
InChIKeyZHCUZRREEXOWTD-UXQCFNEQSA-N
XLogP1.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-4-aminothiolan-3-yl] benzoate
CID 6545460
(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 [(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride?
The IUPAC name of [(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride (CID 52993866) is [(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride.
What is the SMILES notation for [(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride?
The canonical SMILES for [(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride is Cl.N[C@@H]1CSC[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride?
The InChIKey is ZHCUZRREEXOWTD-UXQCFNEQSA-N. The full InChI is InChI=1S/C11H13NO2S.ClH/c12-9-6-15-7-10(9)14-11(13)8-4-2-1-3-5-8;/h1-5,9-10H,6-7,12H2;1H/t9-,10+;/m1./s1.
What are the key properties of [(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride?
[(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride has a molecular weight of 259.76 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride is sourced from PubChem (CID 52993866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).