1,1,1-trifluoro-4-methylsulfanylhexan-2-ol

C7H13F3OS — CID 123570464

IUPAC1,1,1-trifluoro-4-methylsulfanylhexan-2-ol
SMILESCCC(CC(O)C(F)(F)F)SC
InChIInChI=1S/C7H13F3OS/c1-3-5(12-2)4-6(11)7(8,9)10/h5-6,11H,3-4H2,1-2H3
InChIKeyKUBIJMROIHKFGL-UHFFFAOYSA-N
MW202.24 g/mol
LogP2.44
Rot. Bonds4

About 1,1,1-trifluoro-4-methylsulfanylhexan-2-ol

1,1,1-trifluoro-4-methylsulfanylhexan-2-ol (PubChem CID 123570464) has the molecular formula C7H13F3OS and a molecular weight of 202.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methylsulfanylhexan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methylsulfanylhexan-2-ol
PubChem CID123570464
Molecular FormulaC7H13F3OS
Molecular Weight202.24 g/mol
Exact Mass202.06
IUPAC Name1,1,1-trifluoro-4-methylsulfanylhexan-2-ol
SMILESCCC(CC(O)C(F)(F)F)SC
InChIInChI=1S/C7H13F3OS/c1-3-5(12-2)4-6(11)7(8,9)10/h5-6,11H,3-4H2,1-2H3
InChIKeyKUBIJMROIHKFGL-UHFFFAOYSA-N
XLogP2.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,1,1-trifluoro-4-methylsulfanylhexan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methylsulfanylhexan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-methylsulfanylhexan-2-ol (CID 123570464) is 1,1,1-trifluoro-4-methylsulfanylhexan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-methylsulfanylhexan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-methylsulfanylhexan-2-ol is CCC(CC(O)C(F)(F)F)SC.
What is the InChIKey of 1,1,1-trifluoro-4-methylsulfanylhexan-2-ol?
The InChIKey is KUBIJMROIHKFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3OS/c1-3-5(12-2)4-6(11)7(8,9)10/h5-6,11H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-methylsulfanylhexan-2-ol?
1,1,1-trifluoro-4-methylsulfanylhexan-2-ol has a molecular weight of 202.24 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methylsulfanylhexan-2-ol is sourced from PubChem (CID 123570464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).