[(1R)-2-oxocyclohexyl] 2-(2-cyanophenyl)sulfanylbenzoate

C20H17NO3S — CID 8764745

IUPAC[(1R)-2-oxocyclohexyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)O[C@@H]1CCCCC1=O
InChIInChI=1S/C20H17NO3S/c21-13-14-7-1-5-11-18(14)25-19-12-6-2-8-15(19)20(23)24-17-10-4-3-9-16(17)22/h1-2,5-8,11-12,17H,3-4,9-10H2/t17-/m1/s1
InChIKeyLOHXAIKGOPMQAS-QGZVFWFLSA-N
MW351.43 g/mol
LogP4.38
Rot. Bonds4

About [(1R)-2-oxocyclohexyl] 2-(2-cyanophenyl)sulfanylbenzoate

[(1R)-2-oxocyclohexyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 8764745) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID8764745
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name[(1R)-2-oxocyclohexyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)O[C@@H]1CCCCC1=O
InChIInChI=1S/C20H17NO3S/c21-13-14-7-1-5-11-18(14)25-19-12-6-2-8-15(19)20(23)24-17-10-4-3-9-16(17)22/h1-2,5-8,11-12,17H,3-4,9-10H2/t17-/m1/s1
InChIKeyLOHXAIKGOPMQAS-QGZVFWFLSA-N
XLogP4.38
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 8764745) is [(1R)-2-oxocyclohexyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 2-(2-cyanophenyl)sulfanylbenzoate is N#Cc1ccccc1Sc1ccccc1C(=O)O[C@@H]1CCCCC1=O.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is LOHXAIKGOPMQAS-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17NO3S/c21-13-14-7-1-5-11-18(14)25-19-12-6-2-8-15(19)20(23)24-17-10-4-3-9-16(17)22/h1-2,5-8,11-12,17H,3-4,9-10H2/t17-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[(1R)-2-oxocyclohexyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 351.43 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 8764745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).