3-[5-(cyclohexylmethylsulfanyl)-2-deuteriophenyl]-3-hydroxypropanenitrile

C16H21NOS — CID 87281238

IUPAC3-[5-(cyclohexylmethylsulfanyl)-2-deuteriophenyl]-3-hydroxypropanenitrile
SMILES[2H]c1ccc(SCC2CCCCC2)cc1C(O)CC#N
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/i7D
InChIKeyHVBDBIRRNPCQHD-WHRKIXHSSA-N
MW276.42 g/mol
LogP4.31
Rot. Bonds5

About 3-[5-(cyclohexylmethylsulfanyl)-2-deuteriophenyl]-3-hydroxypropanenitrile

3-[5-(cyclohexylmethylsulfanyl)-2-deuteriophenyl]-3-hydroxypropanenitrile (PubChem CID 87281238) has the molecular formula C16H21NOS and a molecular weight of 276.42 g/mol. Its IUPAC name is 3-[5-(cyclohexylmethylsulfanyl)-2-deuteriophenyl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-[5-(cyclohexylmethylsulfanyl)-2-deuteriophenyl]-3-hydroxypropanenitrile
PubChem CID87281238
Molecular FormulaC16H21NOS
Molecular Weight276.42 g/mol
Exact Mass276.14
IUPAC Name3-[5-(cyclohexylmethylsulfanyl)-2-deuteriophenyl]-3-hydroxypropanenitrile
SMILES[2H]c1ccc(SCC2CCCCC2)cc1C(O)CC#N
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/i7D
InChIKeyHVBDBIRRNPCQHD-WHRKIXHSSA-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 ≤ 500276.42
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-[5-(cyclohexylmethylsulfanyl)-2-deuteriophenyl]-3-hydroxypropanenitrile?
The IUPAC name of 3-[5-(cyclohexylmethylsulfanyl)-2-deuteriophenyl]-3-hydroxypropanenitrile (CID 87281238) is 3-[5-(cyclohexylmethylsulfanyl)-2-deuteriophenyl]-3-hydroxypropanenitrile.
What is the SMILES notation for 3-[5-(cyclohexylmethylsulfanyl)-2-deuteriophenyl]-3-hydroxypropanenitrile?
The canonical SMILES for 3-[5-(cyclohexylmethylsulfanyl)-2-deuteriophenyl]-3-hydroxypropanenitrile is [2H]c1ccc(SCC2CCCCC2)cc1C(O)CC#N.
What is the InChIKey of 3-[5-(cyclohexylmethylsulfanyl)-2-deuteriophenyl]-3-hydroxypropanenitrile?
The InChIKey is HVBDBIRRNPCQHD-WHRKIXHSSA-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/i7D.
What are the key properties of 3-[5-(cyclohexylmethylsulfanyl)-2-deuteriophenyl]-3-hydroxypropanenitrile?
3-[5-(cyclohexylmethylsulfanyl)-2-deuteriophenyl]-3-hydroxypropanenitrile has a molecular weight of 276.42 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-[5-(cyclohexylmethylsulfanyl)-2-deuteriophenyl]-3-hydroxypropanenitrile is sourced from PubChem (CID 87281238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).