2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile

C12H12F3NOS — CID 113385672

IUPAC2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile
SMILESCSc1cccc(OCCCC(F)(F)F)c1C#N
InChIInChI=1S/C12H12F3NOS/c1-18-11-5-2-4-10(9(11)8-16)17-7-3-6-12(13,14)15/h2,4-5H,3,6-7H2,1H3
InChIKeyWCXIPHFWXHDNSI-UHFFFAOYSA-N
MW275.30 g/mol
LogP4.00
Rot. Bonds5

About 2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile

2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile (PubChem CID 113385672) has the molecular formula C12H12F3NOS and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile
PubChem CID113385672
Molecular FormulaC12H12F3NOS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile
SMILESCSc1cccc(OCCCC(F)(F)F)c1C#N
InChIInChI=1S/C12H12F3NOS/c1-18-11-5-2-4-10(9(11)8-16)17-7-3-6-12(13,14)15/h2,4-5H,3,6-7H2,1H3
InChIKeyWCXIPHFWXHDNSI-UHFFFAOYSA-N
XLogP4.00
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyclopropylethoxy)-6-methylsulfanylbenzonitrile
CID 106201482
2-(2-cyclobutylethoxy)-6-methylsulfanylbenzonitrile
CID 114157448
2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene
CID 107661943
2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile
CID 116628106
2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile
CID 79513134
2-fluoro-6-(4-methoxybutoxy)benzonitrile
CID 115777027
(1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 82788790
2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177557
2-(5-bromo-2-fluorophenoxy)-6-methylsulfanylbenzonitrile
CID 114672362
2-[2-(2-hydroxyethyl)phenoxy]-6-methylsulfanylbenzonitrile
CID 107712411
2-(5,5,5-trifluoropentoxy)phenol
CID 141247265
2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid
CID 107016315

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile?
The IUPAC name of 2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile (CID 113385672) is 2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile?
The canonical SMILES for 2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile is CSc1cccc(OCCCC(F)(F)F)c1C#N.
What is the InChIKey of 2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile?
The InChIKey is WCXIPHFWXHDNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NOS/c1-18-11-5-2-4-10(9(11)8-16)17-7-3-6-12(13,14)15/h2,4-5H,3,6-7H2,1H3.
What are the key properties of 2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile?
2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile has a molecular weight of 275.30 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile is sourced from PubChem (CID 113385672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).