3-(trifluoromethylsulfanyl)butylbenzene

C11H13F3S — CID 138974426

IUPAC3-(trifluoromethylsulfanyl)butylbenzene
SMILESCC(CCc1ccccc1)SC(F)(F)F
InChIInChI=1S/C11H13F3S/c1-9(15-11(12,13)14)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyBQMWOYLGLRXSSX-UHFFFAOYSA-N
MW234.29 g/mol
LogP4.26
Rot. Bonds4

About 3-(trifluoromethylsulfanyl)butylbenzene

3-(trifluoromethylsulfanyl)butylbenzene (PubChem CID 138974426) has the molecular formula C11H13F3S and a molecular weight of 234.29 g/mol. Its IUPAC name is 3-(trifluoromethylsulfanyl)butylbenzene.

Molecular Properties

Compound Name3-(trifluoromethylsulfanyl)butylbenzene
PubChem CID138974426
Molecular FormulaC11H13F3S
Molecular Weight234.29 g/mol
Exact Mass234.07
IUPAC Name3-(trifluoromethylsulfanyl)butylbenzene
SMILESCC(CCc1ccccc1)SC(F)(F)F
InChIInChI=1S/C11H13F3S/c1-9(15-11(12,13)14)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyBQMWOYLGLRXSSX-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(trifluoromethylsulfanyl)propylbenzene
CID 102526857
(3-tert-butyl-4,4-dimethylpentyl)benzene
CID 54223968
N-(4-phenylbutan-2-yl)-2-(trifluoromethyl)aniline
CID 43098311
[(3R)-3,4,4-trimethylpentyl]benzene
CID 101039673
dimethyl-(4-phenylbutan-2-yl)-(3,3,3-trifluoropropyl)silane
CID 142317297
(4-phenylbutan-2-ylamino) thiohypofluorite
CID 138664614
ethene;3-methylbutylbenzene
CID 145421013
(2S)-4-phenylbutan-2-amine
CID 6994564
(2R)-4-phenylbutane-2-thiol
CID 28974861
trimethyl(2-phenylethyl)phosphanium
CID 10777798
2,2,2-trifluoro-N-(4-phenylbutan-2-yl)acetamide
CID 4564814
CID 173414157
CID 173414157

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfanyl)butylbenzene?
The IUPAC name of 3-(trifluoromethylsulfanyl)butylbenzene (CID 138974426) is 3-(trifluoromethylsulfanyl)butylbenzene.
What is the SMILES notation for 3-(trifluoromethylsulfanyl)butylbenzene?
The canonical SMILES for 3-(trifluoromethylsulfanyl)butylbenzene is CC(CCc1ccccc1)SC(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfanyl)butylbenzene?
The InChIKey is BQMWOYLGLRXSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3S/c1-9(15-11(12,13)14)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 3-(trifluoromethylsulfanyl)butylbenzene?
3-(trifluoromethylsulfanyl)butylbenzene has a molecular weight of 234.29 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfanyl)butylbenzene is sourced from PubChem (CID 138974426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).