4-cyclobutylsulfanyl-2-(trifluoromethyl)benzonitrile

C12H10F3NS — CID 44564660

IUPAC4-cyclobutylsulfanyl-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(SC2CCC2)cc1C(F)(F)F
InChIInChI=1S/C12H10F3NS/c13-12(14,15)11-6-10(5-4-8(11)7-16)17-9-2-1-3-9/h4-6,9H,1-3H2
InChIKeyMTWXAKNDRBJUFB-UHFFFAOYSA-N
MW257.28 g/mol
LogP4.22
Rot. Bonds2

About 4-cyclobutylsulfanyl-2-(trifluoromethyl)benzonitrile

4-cyclobutylsulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 44564660) has the molecular formula C12H10F3NS and a molecular weight of 257.28 g/mol. Its IUPAC name is 4-cyclobutylsulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-cyclobutylsulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID44564660
Molecular FormulaC12H10F3NS
Molecular Weight257.28 g/mol
Exact Mass257.05
IUPAC Name4-cyclobutylsulfanyl-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(SC2CCC2)cc1C(F)(F)F
InChIInChI=1S/C12H10F3NS/c13-12(14,15)11-6-10(5-4-8(11)7-16)17-9-2-1-3-9/h4-6,9H,1-3H2
InChIKeyMTWXAKNDRBJUFB-UHFFFAOYSA-N
XLogP4.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 54.22
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-(Ethylsulfanyl)benzonitrile
CID 21262891
4-(Mesitylthio)-2-(trifluoromethyl)benzonitrile
CID 44565205
4-(Tert-butylthio)-2-(trifluoromethyl)benzonitrile
CID 43138588
4-(2-Fluorophenylthio)-2-(trifluoromethyl)benzonitrile
CID 43320749

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutylsulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-cyclobutylsulfanyl-2-(trifluoromethyl)benzonitrile (CID 44564660) is 4-cyclobutylsulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-cyclobutylsulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-cyclobutylsulfanyl-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(SC2CCC2)cc1C(F)(F)F.
What is the InChIKey of 4-cyclobutylsulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is MTWXAKNDRBJUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NS/c13-12(14,15)11-6-10(5-4-8(11)7-16)17-9-2-1-3-9/h4-6,9H,1-3H2.
What are the key properties of 4-cyclobutylsulfanyl-2-(trifluoromethyl)benzonitrile?
4-cyclobutylsulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 257.28 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutylsulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44564660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).