4-(cyclobutylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile

C13H12F3NS — CID 44564658

IUPAC4-(cyclobutylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(SCC2CCC2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3NS/c14-13(15,16)12-6-11(5-4-10(12)7-17)18-8-9-2-1-3-9/h4-6,9H,1-3,8H2
InChIKeyCWRQOQMAAKJYRU-UHFFFAOYSA-N
MW271.31 g/mol
LogP4.47
Rot. Bonds3

About 4-(cyclobutylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile

4-(cyclobutylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile (PubChem CID 44564658) has the molecular formula C13H12F3NS and a molecular weight of 271.31 g/mol. Its IUPAC name is 4-(cyclobutylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(cyclobutylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile
PubChem CID44564658
Molecular FormulaC13H12F3NS
Molecular Weight271.31 g/mol
Exact Mass271.06
IUPAC Name4-(cyclobutylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(SCC2CCC2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3NS/c14-13(15,16)12-6-11(5-4-10(12)7-17)18-8-9-2-1-3-9/h4-6,9H,1-3,8H2
InChIKeyCWRQOQMAAKJYRU-UHFFFAOYSA-N
XLogP4.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Phenylthio)phthalonitrile
CID 371801
4-(Isopropylthio)-2-(trifluoromethyl)benzonitrile
CID 44157043
4-(Propylthio)-2-(trifluoromethyl)benzonitrile
CID 43138589
4-(Butylthio)-2-(trifluoromethyl)benzonitrile
CID 43615786
4-(Isopentylthio)-2-(trifluoromethyl)benzonitrile
CID 44564659
4-(o-Tolylthio)-2-(trifluoromethyl)benzonitrile
CID 44565202
4-Benzylsulfanylbenzene-1,2-dicarbonitrile
CID 11276756
4-((Trifluoromethyl)sulfanyl)benzonitrile
CID 2779343
4-(Tert-butylthio)-2-(trifluoromethyl)benzonitrile
CID 43138588
4-(2-Fluorophenylthio)-2-(trifluoromethyl)benzonitrile
CID 43320749
4-(Cyclopropylmethylthio)-2-(trifluoromethyl)benzonitrile
CID 44564657
4-(Cyclobutylthio)-3-(trifluoromethyl)benzonitrile
CID 44564660

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(cyclobutylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile (CID 44564658) is 4-(cyclobutylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(cyclobutylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(cyclobutylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(SCC2CCC2)cc1C(F)(F)F.
What is the InChIKey of 4-(cyclobutylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is CWRQOQMAAKJYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NS/c14-13(15,16)12-6-11(5-4-10(12)7-17)18-8-9-2-1-3-9/h4-6,9H,1-3,8H2.
What are the key properties of 4-(cyclobutylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile?
4-(cyclobutylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 271.31 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44564658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).