ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate

C13H16O3S — CID 101458998

IUPACethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](Sc2ccccc2)CO1
InChIInChI=1S/C13H16O3S/c1-2-15-13(14)12-8-11(9-16-12)17-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12-/m0/s1
InChIKeyDOANRSHFSOQTFC-RYUDHWBXSA-N
MW252.33 g/mol
LogP2.50
Rot. Bonds4

About ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate

ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate (PubChem CID 101458998) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate
PubChem CID101458998
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Nameethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](Sc2ccccc2)CO1
InChIInChI=1S/C13H16O3S/c1-2-15-13(14)12-8-11(9-16-12)17-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12-/m0/s1
InChIKeyDOANRSHFSOQTFC-RYUDHWBXSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate 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

ethyl (2S,4R)-4-phenylselanyloxolane-2-carboxylate
CID 101459002
diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate
CID 51794453
ethyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate
CID 101262822
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate
CID 101038851
ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate
CID 171371464
ethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate
CID 91198571
ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 70017121
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
ethyl (3R,5R)-3-amino-2-phenyl-1,2-oxazolidine-5-carboxylate
CID 139232497
benzyl (4R)-5-hydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 66677365
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate?
The IUPAC name of ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate (CID 101458998) is ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate?
The canonical SMILES for ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate is CCOC(=O)[C@@H]1C[C@H](Sc2ccccc2)CO1.
What is the InChIKey of ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate?
The InChIKey is DOANRSHFSOQTFC-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H16O3S/c1-2-15-13(14)12-8-11(9-16-12)17-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate?
ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate has a molecular weight of 252.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate is sourced from PubChem (CID 101458998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).