2-(4-methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile

C12H18F3NS — CID 59378290

IUPAC2-(4-methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
SMILESCC1CCC(C(C#N)SCCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NS/c1-9-2-4-10(5-3-9)11(8-16)17-7-6-12(13,14)15/h9-11H,2-7H2,1H3
InChIKeyXZXLRTSLMQIMGQ-UHFFFAOYSA-N
MW265.34 g/mol
LogP4.39
Rot. Bonds4

About 2-(4-methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile

2-(4-methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile (PubChem CID 59378290) has the molecular formula C12H18F3NS and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-(4-methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(4-methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
PubChem CID59378290
Molecular FormulaC12H18F3NS
Molecular Weight265.34 g/mol
Exact Mass265.11
IUPAC Name2-(4-methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
SMILESCC1CCC(C(C#N)SCCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NS/c1-9-2-4-10(5-3-9)11(8-16)17-7-6-12(13,14)15/h9-11H,2-7H2,1H3
InChIKeyXZXLRTSLMQIMGQ-UHFFFAOYSA-N
XLogP4.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The IUPAC name of 2-(4-methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile (CID 59378290) is 2-(4-methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(4-methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The canonical SMILES for 2-(4-methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile is CC1CCC(C(C#N)SCCC(F)(F)F)CC1.
What is the InChIKey of 2-(4-methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The InChIKey is XZXLRTSLMQIMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NS/c1-9-2-4-10(5-3-9)11(8-16)17-7-6-12(13,14)15/h9-11H,2-7H2,1H3.
What are the key properties of 2-(4-methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
2-(4-methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile has a molecular weight of 265.34 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile is sourced from PubChem (CID 59378290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).