(1-cyanocyclohexyl) 2-phenylsulfanylacetate

C15H17NO2S — CID 71063207

IUPAC(1-cyanocyclohexyl) 2-phenylsulfanylacetate
SMILESN#CC1(OC(=O)CSc2ccccc2)CCCCC1
InChIInChI=1S/C15H17NO2S/c16-12-15(9-5-2-6-10-15)18-14(17)11-19-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyBYVRBERCPVPSFJ-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.55
Rot. Bonds4

About (1-cyanocyclohexyl) 2-phenylsulfanylacetate

(1-cyanocyclohexyl) 2-phenylsulfanylacetate (PubChem CID 71063207) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is (1-cyanocyclohexyl) 2-phenylsulfanylacetate.

Molecular Properties

Compound Name(1-cyanocyclohexyl) 2-phenylsulfanylacetate
PubChem CID71063207
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name(1-cyanocyclohexyl) 2-phenylsulfanylacetate
SMILESN#CC1(OC(=O)CSc2ccccc2)CCCCC1
InChIInChI=1S/C15H17NO2S/c16-12-15(9-5-2-6-10-15)18-14(17)11-19-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyBYVRBERCPVPSFJ-UHFFFAOYSA-N
XLogP3.55
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclohexyl) 2-phenylsulfanylacetate?
The IUPAC name of (1-cyanocyclohexyl) 2-phenylsulfanylacetate (CID 71063207) is (1-cyanocyclohexyl) 2-phenylsulfanylacetate.
What is the SMILES notation for (1-cyanocyclohexyl) 2-phenylsulfanylacetate?
The canonical SMILES for (1-cyanocyclohexyl) 2-phenylsulfanylacetate is N#CC1(OC(=O)CSc2ccccc2)CCCCC1.
What is the InChIKey of (1-cyanocyclohexyl) 2-phenylsulfanylacetate?
The InChIKey is BYVRBERCPVPSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c16-12-15(9-5-2-6-10-15)18-14(17)11-19-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-11H2.
What are the key properties of (1-cyanocyclohexyl) 2-phenylsulfanylacetate?
(1-cyanocyclohexyl) 2-phenylsulfanylacetate has a molecular weight of 275.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclohexyl) 2-phenylsulfanylacetate is sourced from PubChem (CID 71063207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).