[(3S)-oxolan-3-yl] 4-(2-cyanophenyl)sulfanylbenzoate

C18H15NO3S — CID 99813999

IUPAC[(3S)-oxolan-3-yl] 4-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccc(C(=O)O[C@H]2CCOC2)cc1
InChIInChI=1S/C18H15NO3S/c19-11-14-3-1-2-4-17(14)23-16-7-5-13(6-8-16)18(20)22-15-9-10-21-12-15/h1-8,15H,9-10,12H2/t15-/m0/s1
InChIKeyBZUTVWFQEYRKPV-HNNXBMFYSA-N
MW325.39 g/mol
LogP3.66
Rot. Bonds4

About [(3S)-oxolan-3-yl] 4-(2-cyanophenyl)sulfanylbenzoate

[(3S)-oxolan-3-yl] 4-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 99813999) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] 4-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] 4-(2-cyanophenyl)sulfanylbenzoate
PubChem CID99813999
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name[(3S)-oxolan-3-yl] 4-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccc(C(=O)O[C@H]2CCOC2)cc1
InChIInChI=1S/C18H15NO3S/c19-11-14-3-1-2-4-17(14)23-16-7-5-13(6-8-16)18(20)22-15-9-10-21-12-15/h1-8,15H,9-10,12H2/t15-/m0/s1
InChIKeyBZUTVWFQEYRKPV-HNNXBMFYSA-N
XLogP3.66
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-oxolan-3-yl] 4-(2-cyanophenyl)sulfanylbenzoate
CID 99813998
oxolan-3-yl 4-aminobenzoate
CID 63558656
[(3S)-oxolan-3-yl] 4-chlorobenzoate
CID 95615076
oxolan-3-yl 4-fluorobenzoate
CID 63663417
(3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate
CID 160721887
ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile
CID 144718283
oxolan-3-yl 3,4-dimethylbenzoate
CID 130399833
[(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate
CID 86819658
[(3R)-oxolan-3-yl] 2-chlorobenzoate
CID 95615058
oxolan-3-yl 4-(2-hydroxyethylamino)benzoate
CID 55212550
[(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832685
oxolan-3-yl 6-aminopyridine-3-carboxylate
CID 63557463

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] 4-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [(3S)-oxolan-3-yl] 4-(2-cyanophenyl)sulfanylbenzoate (CID 99813999) is [(3S)-oxolan-3-yl] 4-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [(3S)-oxolan-3-yl] 4-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [(3S)-oxolan-3-yl] 4-(2-cyanophenyl)sulfanylbenzoate is N#Cc1ccccc1Sc1ccc(C(=O)O[C@H]2CCOC2)cc1.
What is the InChIKey of [(3S)-oxolan-3-yl] 4-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is BZUTVWFQEYRKPV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15NO3S/c19-11-14-3-1-2-4-17(14)23-16-7-5-13(6-8-16)18(20)22-15-9-10-21-12-15/h1-8,15H,9-10,12H2/t15-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] 4-(2-cyanophenyl)sulfanylbenzoate?
[(3S)-oxolan-3-yl] 4-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 325.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] 4-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 99813999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).