1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile

C10H14F3NS — CID 116627784

IUPAC1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
SMILESN#CC1(CCSC(F)(F)F)CCCCC1
InChIInChI=1S/C10H14F3NS/c11-10(12,13)15-7-6-9(8-14)4-2-1-3-5-9/h1-7H2
InChIKeyOIBDEKRCIMRAGE-UHFFFAOYSA-N
MW237.29 g/mol
LogP4.10
Rot. Bonds3

About 1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile

1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile (PubChem CID 116627784) has the molecular formula C10H14F3NS and a molecular weight of 237.29 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
PubChem CID116627784
Molecular FormulaC10H14F3NS
Molecular Weight237.29 g/mol
Exact Mass237.08
IUPAC Name1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
SMILESN#CC1(CCSC(F)(F)F)CCCCC1
InChIInChI=1S/C10H14F3NS/c11-10(12,13)15-7-6-9(8-14)4-2-1-3-5-9/h1-7H2
InChIKeyOIBDEKRCIMRAGE-UHFFFAOYSA-N
XLogP4.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile (CID 116627784) is 1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile is N#CC1(CCSC(F)(F)F)CCCCC1.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
The InChIKey is OIBDEKRCIMRAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NS/c11-10(12,13)15-7-6-9(8-14)4-2-1-3-5-9/h1-7H2.
What are the key properties of 1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile has a molecular weight of 237.29 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 116627784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).