3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile

C16H21NOS — CID 59280934

IUPAC3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cccc(SCC2CCCCC2)c1
InChIInChI=1S/C16H21NOS/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9,12H2
InChIKeyHVBDBIRRNPCQHD-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.31
Rot. Bonds5

About 3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile

3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile (PubChem CID 59280934) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile
PubChem CID59280934
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cccc(SCC2CCCCC2)c1
InChIInChI=1S/C16H21NOS/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9,12H2
InChIKeyHVBDBIRRNPCQHD-UHFFFAOYSA-N
XLogP4.31
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile?
The IUPAC name of 3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile (CID 59280934) is 3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile.
What is the SMILES notation for 3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile?
The canonical SMILES for 3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile is N#CCC(O)c1cccc(SCC2CCCCC2)c1.
What is the InChIKey of 3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile?
The InChIKey is HVBDBIRRNPCQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9,12H2.
What are the key properties of 3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile?
3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile has a molecular weight of 275.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile is sourced from PubChem (CID 59280934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).