2-cyclohexyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile

C11H16F3NS — CID 59378278

IUPAC2-cyclohexyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
SMILESN#CC(SCCC(F)(F)F)C1CCCCC1
InChIInChI=1S/C11H16F3NS/c12-11(13,14)6-7-16-10(8-15)9-4-2-1-3-5-9/h9-10H,1-7H2
InChIKeyBALLELRVJQCTQD-UHFFFAOYSA-N
MW251.32 g/mol
LogP4.14
Rot. Bonds4

About 2-cyclohexyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile

2-cyclohexyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile (PubChem CID 59378278) has the molecular formula C11H16F3NS and a molecular weight of 251.32 g/mol. Its IUPAC name is 2-cyclohexyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-cyclohexyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
PubChem CID59378278
Molecular FormulaC11H16F3NS
Molecular Weight251.32 g/mol
Exact Mass251.10
IUPAC Name2-cyclohexyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
SMILESN#CC(SCCC(F)(F)F)C1CCCCC1
InChIInChI=1S/C11H16F3NS/c12-11(13,14)6-7-16-10(8-15)9-4-2-1-3-5-9/h9-10H,1-7H2
InChIKeyBALLELRVJQCTQD-UHFFFAOYSA-N
XLogP4.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The IUPAC name of 2-cyclohexyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile (CID 59378278) is 2-cyclohexyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile.
What is the SMILES notation for 2-cyclohexyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The canonical SMILES for 2-cyclohexyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile is N#CC(SCCC(F)(F)F)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The InChIKey is BALLELRVJQCTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NS/c12-11(13,14)6-7-16-10(8-15)9-4-2-1-3-5-9/h9-10H,1-7H2.
What are the key properties of 2-cyclohexyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
2-cyclohexyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile has a molecular weight of 251.32 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile is sourced from PubChem (CID 59378278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).