3,3,3-trifluoro-2-[(3-methylcyclohexyl)sulfanylmethyl]propanenitrile

C11H16F3NS — CID 103371234

IUPAC3,3,3-trifluoro-2-[(3-methylcyclohexyl)sulfanylmethyl]propanenitrile
SMILESCC1CCCC(SCC(C#N)C(F)(F)F)C1
InChIInChI=1S/C11H16F3NS/c1-8-3-2-4-10(5-8)16-7-9(6-15)11(12,13)14/h8-10H,2-5,7H2,1H3
InChIKeyWCWFAYZRQIONSY-UHFFFAOYSA-N
MW251.32 g/mol
LogP4.00
Rot. Bonds3

About 3,3,3-trifluoro-2-[(3-methylcyclohexyl)sulfanylmethyl]propanenitrile

3,3,3-trifluoro-2-[(3-methylcyclohexyl)sulfanylmethyl]propanenitrile (PubChem CID 103371234) has the molecular formula C11H16F3NS and a molecular weight of 251.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methylcyclohexyl)sulfanylmethyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methylcyclohexyl)sulfanylmethyl]propanenitrile
PubChem CID103371234
Molecular FormulaC11H16F3NS
Molecular Weight251.32 g/mol
Exact Mass251.10
IUPAC Name3,3,3-trifluoro-2-[(3-methylcyclohexyl)sulfanylmethyl]propanenitrile
SMILESCC1CCCC(SCC(C#N)C(F)(F)F)C1
InChIInChI=1S/C11H16F3NS/c1-8-3-2-4-10(5-8)16-7-9(6-15)11(12,13)14/h8-10H,2-5,7H2,1H3
InChIKeyWCWFAYZRQIONSY-UHFFFAOYSA-N
XLogP4.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methylcyclohexyl)sulfanylmethyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methylcyclohexyl)sulfanylmethyl]propanenitrile (CID 103371234) is 3,3,3-trifluoro-2-[(3-methylcyclohexyl)sulfanylmethyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methylcyclohexyl)sulfanylmethyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methylcyclohexyl)sulfanylmethyl]propanenitrile is CC1CCCC(SCC(C#N)C(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methylcyclohexyl)sulfanylmethyl]propanenitrile?
The InChIKey is WCWFAYZRQIONSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NS/c1-8-3-2-4-10(5-8)16-7-9(6-15)11(12,13)14/h8-10H,2-5,7H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(3-methylcyclohexyl)sulfanylmethyl]propanenitrile?
3,3,3-trifluoro-2-[(3-methylcyclohexyl)sulfanylmethyl]propanenitrile has a molecular weight of 251.32 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methylcyclohexyl)sulfanylmethyl]propanenitrile is sourced from PubChem (CID 103371234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).