4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile

C14H14F3NOS — CID 115468398

IUPAC4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCC2(CS)CCC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NOS/c15-14(16,17)11-6-10(7-18)2-3-12(11)19-8-13(9-20)4-1-5-13/h2-3,6,20H,1,4-5,8-9H2
InChIKeyCIPZTOFJZSLXRA-UHFFFAOYSA-N
MW301.33 g/mol
LogP4.06
Rot. Bonds4

About 4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile

4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 115468398) has the molecular formula C14H14F3NOS and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID115468398
Molecular FormulaC14H14F3NOS
Molecular Weight301.33 g/mol
Exact Mass301.07
IUPAC Name4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCC2(CS)CCC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NOS/c15-14(16,17)11-6-10(7-18)2-3-12(11)19-8-13(9-20)4-1-5-13/h2-3,6,20H,1,4-5,8-9H2
InChIKeyCIPZTOFJZSLXRA-UHFFFAOYSA-N
XLogP4.06
TPSA33.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile (CID 115468398) is 4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(OCC2(CS)CCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is CIPZTOFJZSLXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NOS/c15-14(16,17)11-6-10(7-18)2-3-12(11)19-8-13(9-20)4-1-5-13/h2-3,6,20H,1,4-5,8-9H2.
What are the key properties of 4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile?
4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 301.33 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115468398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).