[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-(thiophen-3-ylmethylsulfanyl)benzoate

C17H16O4S2 — CID 95353246

IUPAC[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-(thiophen-3-ylmethylsulfanyl)benzoate
SMILESC[C@H]1C[C@@H](OC(=O)c2ccccc2SCc2ccsc2)C(=O)O1
InChIInChI=1S/C17H16O4S2/c1-11-8-14(17(19)20-11)21-16(18)13-4-2-3-5-15(13)23-10-12-6-7-22-9-12/h2-7,9,11,14H,8,10H2,1H3/t11-,14+/m0/s1
InChIKeyBGTDIQSLNNWKSZ-SMDDNHRTSA-N
MW348.45 g/mol
LogP3.90
Rot. Bonds5

About [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-(thiophen-3-ylmethylsulfanyl)benzoate

[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-(thiophen-3-ylmethylsulfanyl)benzoate (PubChem CID 95353246) has the molecular formula C17H16O4S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-(thiophen-3-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-(thiophen-3-ylmethylsulfanyl)benzoate
PubChem CID95353246
Molecular FormulaC17H16O4S2
Molecular Weight348.45 g/mol
Exact Mass348.05
IUPAC Name[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-(thiophen-3-ylmethylsulfanyl)benzoate
SMILESC[C@H]1C[C@@H](OC(=O)c2ccccc2SCc2ccsc2)C(=O)O1
InChIInChI=1S/C17H16O4S2/c1-11-8-14(17(19)20-11)21-16(18)13-4-2-3-5-15(13)23-10-12-6-7-22-9-12/h2-7,9,11,14H,8,10H2,1H3/t11-,14+/m0/s1
InChIKeyBGTDIQSLNNWKSZ-SMDDNHRTSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-(thiophen-3-ylmethylsulfanyl)benzoate?
The IUPAC name of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-(thiophen-3-ylmethylsulfanyl)benzoate (CID 95353246) is [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-(thiophen-3-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-(thiophen-3-ylmethylsulfanyl)benzoate?
The canonical SMILES for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-(thiophen-3-ylmethylsulfanyl)benzoate is C[C@H]1C[C@@H](OC(=O)c2ccccc2SCc2ccsc2)C(=O)O1.
What is the InChIKey of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-(thiophen-3-ylmethylsulfanyl)benzoate?
The InChIKey is BGTDIQSLNNWKSZ-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H16O4S2/c1-11-8-14(17(19)20-11)21-16(18)13-4-2-3-5-15(13)23-10-12-6-7-22-9-12/h2-7,9,11,14H,8,10H2,1H3/t11-,14+/m0/s1.
What are the key properties of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-(thiophen-3-ylmethylsulfanyl)benzoate?
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-(thiophen-3-ylmethylsulfanyl)benzoate has a molecular weight of 348.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-(thiophen-3-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 95353246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).