4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile

C12H12F3NOS — CID 115468395

IUPAC4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCCCS)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NOS/c13-12(14,15)10-7-9(8-16)3-4-11(10)17-5-1-2-6-18/h3-4,7,18H,1-2,5-6H2
InChIKeyDBZWULNTBTYBRG-UHFFFAOYSA-N
MW275.29 g/mol
LogP3.67
Rot. Bonds5

About 4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile

4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile (PubChem CID 115468395) has the molecular formula C12H12F3NOS and a molecular weight of 275.29 g/mol. Its IUPAC name is 4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile
PubChem CID115468395
Molecular FormulaC12H12F3NOS
Molecular Weight275.29 g/mol
Exact Mass275.06
IUPAC Name4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCCCS)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NOS/c13-12(14,15)10-7-9(8-16)3-4-11(10)17-5-1-2-6-18/h3-4,7,18H,1-2,5-6H2
InChIKeyDBZWULNTBTYBRG-UHFFFAOYSA-N
XLogP3.67
TPSA33.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
CID 115468246
4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467864
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524
4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468237
4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
CID 114472632
4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 115468047
4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile
CID 115468396
4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile
CID 115468398
4-(2-thiophen-3-ylethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467860
4-[(4-hydroxyphenyl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115467793

Frequently Asked Questions

What is the IUPAC name of 4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile (CID 115468395) is 4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(OCCCCS)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile?
The InChIKey is DBZWULNTBTYBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NOS/c13-12(14,15)10-7-9(8-16)3-4-11(10)17-5-1-2-6-18/h3-4,7,18H,1-2,5-6H2.
What are the key properties of 4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile?
4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile has a molecular weight of 275.29 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115468395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).