3-hydroxy-3-[3-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)methylsulfanyl]phenyl]propanenitrile

C16H21NOS — CID 87281232

IUPAC3-hydroxy-3-[3-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)methylsulfanyl]phenyl]propanenitrile
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(CSc2cccc(C(O)CC#N)c2)C([2H])([2H])C1([2H])[2H]
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/i1D2,2D2,3D2,5D2,6D2,13D
InChIKeyHVBDBIRRNPCQHD-NMVSHNHUSA-N
MW286.48 g/mol
LogP4.31
Rot. Bonds5

About 3-hydroxy-3-[3-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)methylsulfanyl]phenyl]propanenitrile

3-hydroxy-3-[3-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)methylsulfanyl]phenyl]propanenitrile (PubChem CID 87281232) has the molecular formula C16H21NOS and a molecular weight of 286.48 g/mol. Its IUPAC name is 3-hydroxy-3-[3-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)methylsulfanyl]phenyl]propanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-[3-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)methylsulfanyl]phenyl]propanenitrile
PubChem CID87281232
Molecular FormulaC16H21NOS
Molecular Weight286.48 g/mol
Exact Mass286.20
IUPAC Name3-hydroxy-3-[3-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)methylsulfanyl]phenyl]propanenitrile
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(CSc2cccc(C(O)CC#N)c2)C([2H])([2H])C1([2H])[2H]
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/i1D2,2D2,3D2,5D2,6D2,13D
InChIKeyHVBDBIRRNPCQHD-NMVSHNHUSA-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 ≤ 500286.48
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-hydroxy-3-[3-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)methylsulfanyl]phenyl]propanenitrile?
The IUPAC name of 3-hydroxy-3-[3-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)methylsulfanyl]phenyl]propanenitrile (CID 87281232) is 3-hydroxy-3-[3-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)methylsulfanyl]phenyl]propanenitrile.
What is the SMILES notation for 3-hydroxy-3-[3-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)methylsulfanyl]phenyl]propanenitrile?
The canonical SMILES for 3-hydroxy-3-[3-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)methylsulfanyl]phenyl]propanenitrile is [2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(CSc2cccc(C(O)CC#N)c2)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 3-hydroxy-3-[3-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)methylsulfanyl]phenyl]propanenitrile?
The InChIKey is HVBDBIRRNPCQHD-NMVSHNHUSA-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/i1D2,2D2,3D2,5D2,6D2,13D.
What are the key properties of 3-hydroxy-3-[3-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)methylsulfanyl]phenyl]propanenitrile?
3-hydroxy-3-[3-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)methylsulfanyl]phenyl]propanenitrile has a molecular weight of 286.48 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-hydroxy-3-[3-[(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)methylsulfanyl]phenyl]propanenitrile is sourced from PubChem (CID 87281232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).