4-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-ol

C14H19F3OS — CID 163896321

IUPAC4-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-ol
SMILESCC(O)CC(C)CCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H19F3OS/c1-10(9-11(2)18)7-8-19-13-5-3-12(4-6-13)14(15,16)17/h3-6,10-11,18H,7-9H2,1-2H3
InChIKeyQFXXTOCTRWEVTI-UHFFFAOYSA-N
MW292.37 g/mol
LogP4.59
Rot. Bonds6

About 4-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-ol

4-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-ol (PubChem CID 163896321) has the molecular formula C14H19F3OS and a molecular weight of 292.37 g/mol. Its IUPAC name is 4-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-ol.

Molecular Properties

Compound Name4-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-ol
PubChem CID163896321
Molecular FormulaC14H19F3OS
Molecular Weight292.37 g/mol
Exact Mass292.11
IUPAC Name4-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-ol
SMILESCC(O)CC(C)CCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H19F3OS/c1-10(9-11(2)18)7-8-19-13-5-3-12(4-6-13)14(15,16)17/h3-6,10-11,18H,7-9H2,1-2H3
InChIKeyQFXXTOCTRWEVTI-UHFFFAOYSA-N
XLogP4.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-ol?
The IUPAC name of 4-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-ol (CID 163896321) is 4-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-ol.
What is the SMILES notation for 4-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-ol?
The canonical SMILES for 4-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-ol is CC(O)CC(C)CCSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-ol?
The InChIKey is QFXXTOCTRWEVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3OS/c1-10(9-11(2)18)7-8-19-13-5-3-12(4-6-13)14(15,16)17/h3-6,10-11,18H,7-9H2,1-2H3.
What are the key properties of 4-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-ol?
4-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-ol has a molecular weight of 292.37 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-ol is sourced from PubChem (CID 163896321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).