3-[3-(cyclohexylmethylsulfanyl)phenyl]-2,2-dideuterio-3-hydroxypropanenitrile

C16H21NOS — CID 87282714

IUPAC3-[3-(cyclohexylmethylsulfanyl)phenyl]-2,2-dideuterio-3-hydroxypropanenitrile
SMILES[2H]C([2H])(C#N)C(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/i9D2
InChIKeyHVBDBIRRNPCQHD-KNXIQCGSSA-N
MW277.43 g/mol
LogP4.31
Rot. Bonds5

About 3-[3-(cyclohexylmethylsulfanyl)phenyl]-2,2-dideuterio-3-hydroxypropanenitrile

3-[3-(cyclohexylmethylsulfanyl)phenyl]-2,2-dideuterio-3-hydroxypropanenitrile (PubChem CID 87282714) has the molecular formula C16H21NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 3-[3-(cyclohexylmethylsulfanyl)phenyl]-2,2-dideuterio-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-[3-(cyclohexylmethylsulfanyl)phenyl]-2,2-dideuterio-3-hydroxypropanenitrile
PubChem CID87282714
Molecular FormulaC16H21NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name3-[3-(cyclohexylmethylsulfanyl)phenyl]-2,2-dideuterio-3-hydroxypropanenitrile
SMILES[2H]C([2H])(C#N)C(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/i9D2
InChIKeyHVBDBIRRNPCQHD-KNXIQCGSSA-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 ≤ 500277.43
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]-2,2-dideuterio-3-hydroxypropanenitrile?
The IUPAC name of 3-[3-(cyclohexylmethylsulfanyl)phenyl]-2,2-dideuterio-3-hydroxypropanenitrile (CID 87282714) is 3-[3-(cyclohexylmethylsulfanyl)phenyl]-2,2-dideuterio-3-hydroxypropanenitrile.
What is the SMILES notation for 3-[3-(cyclohexylmethylsulfanyl)phenyl]-2,2-dideuterio-3-hydroxypropanenitrile?
The canonical SMILES for 3-[3-(cyclohexylmethylsulfanyl)phenyl]-2,2-dideuterio-3-hydroxypropanenitrile is [2H]C([2H])(C#N)C(O)c1cccc(SCC2CCCCC2)c1.
What is the InChIKey of 3-[3-(cyclohexylmethylsulfanyl)phenyl]-2,2-dideuterio-3-hydroxypropanenitrile?
The InChIKey is HVBDBIRRNPCQHD-KNXIQCGSSA-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/i9D2.
What are the key properties of 3-[3-(cyclohexylmethylsulfanyl)phenyl]-2,2-dideuterio-3-hydroxypropanenitrile?
3-[3-(cyclohexylmethylsulfanyl)phenyl]-2,2-dideuterio-3-hydroxypropanenitrile has a molecular weight of 277.43 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]-2,2-dideuterio-3-hydroxypropanenitrile is sourced from PubChem (CID 87282714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).