[(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate

C18H13NO4S — CID 7832685

IUPAC[(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)O[C@H]1CCOC1=O
InChIInChI=1S/C18H13NO4S/c19-11-12-5-1-3-7-15(12)24-16-8-4-2-6-13(16)17(20)23-14-9-10-22-18(14)21/h1-8,14H,9-10H2/t14-/m0/s1
InChIKeyQLHMBTVLQBFEII-AWEZNQCLSA-N
MW339.37 g/mol
LogP3.18
Rot. Bonds4

About [(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate

[(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 7832685) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID7832685
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name[(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)O[C@H]1CCOC1=O
InChIInChI=1S/C18H13NO4S/c19-11-12-5-1-3-7-15(12)24-16-8-4-2-6-13(16)17(20)23-14-9-10-22-18(14)21/h1-8,14H,9-10H2/t14-/m0/s1
InChIKeyQLHMBTVLQBFEII-AWEZNQCLSA-N
XLogP3.18
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 7832685) is [(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate is N#Cc1ccccc1Sc1ccccc1C(=O)O[C@H]1CCOC1=O.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is QLHMBTVLQBFEII-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H13NO4S/c19-11-12-5-1-3-7-15(12)24-16-8-4-2-6-13(16)17(20)23-14-9-10-22-18(14)21/h1-8,14H,9-10H2/t14-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
[(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 339.37 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 7832685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).