1-(1-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)benzene

C12H15F3S — CID 59882029

IUPAC1-(1-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)benzene
SMILESCC(C)SC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3S/c1-8(2)16-9(3)10-4-6-11(7-5-10)12(13,14)15/h4-9H,1-3H3
InChIKeyAFUPDIUWJAZEQG-UHFFFAOYSA-N
MW248.31 g/mol
LogP4.91
Rot. Bonds3

About 1-(1-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)benzene

1-(1-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)benzene (PubChem CID 59882029) has the molecular formula C12H15F3S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-(1-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)benzene
PubChem CID59882029
Molecular FormulaC12H15F3S
Molecular Weight248.31 g/mol
Exact Mass248.08
IUPAC Name1-(1-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)benzene
SMILESCC(C)SC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3S/c1-8(2)16-9(3)10-4-6-11(7-5-10)12(13,14)15/h4-9H,1-3H3
InChIKeyAFUPDIUWJAZEQG-UHFFFAOYSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzyl methyl sulfide
CID 13016
1,1,1-Trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
CID 44569911
2-Methyl-2-phenyl-1,3-dithiolane
CID 21992
Allyl(benzyl)sulfide
CID 232030
2-Methyl-2-phenyl-m-dithiane
CID 22788
1,3-Dithiolane, 2-benzyl-2-methyl-
CID 29969
2-(4'-Methylphenyl)-1,3-dithiolane
CID 31708
Benzyl 2,2,2-trifluoroethyl sulfide
CID 2737790
(4-(Trifluoromethyl)phenyl)methanethiol
CID 2761422
1-Allyl-4-(trifluoromethyl)benzene
CID 11355904
(((Difluoromethyl)sulfanyl)methyl)benzene
CID 11557371
1,1,1-Trifluoro-3-(3-phenylpropylsulfanyl)propan-2-one
CID 76320271

Frequently Asked Questions

What is the IUPAC name of 1-(1-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)benzene (CID 59882029) is 1-(1-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)benzene is CC(C)SC(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(1-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)benzene?
The InChIKey is AFUPDIUWJAZEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3S/c1-8(2)16-9(3)10-4-6-11(7-5-10)12(13,14)15/h4-9H,1-3H3.
What are the key properties of 1-(1-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)benzene?
1-(1-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)benzene has a molecular weight of 248.31 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 59882029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).