ethyl (2R,3S)-1,1-dioxo-3-phenylthiolane-2-carboxylate

C13H16O4S — CID 101497191

IUPACethyl (2R,3S)-1,1-dioxo-3-phenylthiolane-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2)CCS1(=O)=O
InChIInChI=1S/C13H16O4S/c1-2-17-13(14)12-11(8-9-18(12,15)16)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12+/m0/s1
InChIKeyZWCDAHWDCJHCBD-NWDGAFQWSA-N
MW268.33 g/mol
LogP1.52
Rot. Bonds3

About ethyl (2R,3S)-1,1-dioxo-3-phenylthiolane-2-carboxylate

ethyl (2R,3S)-1,1-dioxo-3-phenylthiolane-2-carboxylate (PubChem CID 101497191) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is ethyl (2R,3S)-1,1-dioxo-3-phenylthiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-1,1-dioxo-3-phenylthiolane-2-carboxylate
PubChem CID101497191
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Nameethyl (2R,3S)-1,1-dioxo-3-phenylthiolane-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2)CCS1(=O)=O
InChIInChI=1S/C13H16O4S/c1-2-17-13(14)12-11(8-9-18(12,15)16)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12+/m0/s1
InChIKeyZWCDAHWDCJHCBD-NWDGAFQWSA-N
XLogP1.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2R,3S)-1,1-dioxo-3-phenylthiolane-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 6-benzylsulfonylcyclohexene-1-carboxylate
CID 22026135
2-beta-Carbomethoxy-3-alpha-phenyl-8-thiabicyclo[3.2.1]-octane
CID 44422761
2-beta-Carbomethoxy-3-alpha-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422762
2-beta-Carbomethoxy-3-alpha-(4-iodophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422768
2-beta-Carbomethoxy-3-beta-phenyl-8-thiabicyclo[3.2.1]octane
CID 44422777
2-beta-Carbomethoxy-3-beta-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422778
2-beta-Carbomethoxy-3-beta-(4-iodophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422782
2-beta-Carbomethoxy-3-alpha-phenyl-8-oxo-8-thiabicyclo[3.2.1]octane
CID 44422790
methyl (2R,3R)-3-(3,4-difluorophenyl)-8-oxo-8lambda4-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422795
Ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate
CID 44593511
N-Methoxyl 2-[2-(4-Isobutylphenyl)propionoyloxy]ethanesulfonylamide
CID 51039217
Ethyl 2-benzyl-1,3-dithiane-2-carboxylate
CID 303709

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-1,1-dioxo-3-phenylthiolane-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-1,1-dioxo-3-phenylthiolane-2-carboxylate (CID 101497191) is ethyl (2R,3S)-1,1-dioxo-3-phenylthiolane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-1,1-dioxo-3-phenylthiolane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-1,1-dioxo-3-phenylthiolane-2-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccccc2)CCS1(=O)=O.
What is the InChIKey of ethyl (2R,3S)-1,1-dioxo-3-phenylthiolane-2-carboxylate?
The InChIKey is ZWCDAHWDCJHCBD-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H16O4S/c1-2-17-13(14)12-11(8-9-18(12,15)16)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 (2R,3S)-1,1-dioxo-3-phenylthiolane-2-carboxylate?
ethyl (2R,3S)-1,1-dioxo-3-phenylthiolane-2-carboxylate has a molecular weight of 268.33 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-1,1-dioxo-3-phenylthiolane-2-carboxylate is sourced from PubChem (CID 101497191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).