2-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol

C8H15F3OS — CID 116617338

IUPAC2-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol
SMILESCC(C)C(O)CCCSC(F)(F)F
InChIInChI=1S/C8H15F3OS/c1-6(2)7(12)4-3-5-13-8(9,10)11/h6-7,12H,3-5H2,1-2H3
InChIKeyIRLKTRCVTYXVRM-UHFFFAOYSA-N
MW216.27 g/mol
LogP3.04
Rot. Bonds5

About 2-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol

2-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol (PubChem CID 116617338) has the molecular formula C8H15F3OS and a molecular weight of 216.27 g/mol. Its IUPAC name is 2-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol.

Molecular Properties

Compound Name2-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol
PubChem CID116617338
Molecular FormulaC8H15F3OS
Molecular Weight216.27 g/mol
Exact Mass216.08
IUPAC Name2-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol
SMILESCC(C)C(O)CCCSC(F)(F)F
InChIInChI=1S/C8H15F3OS/c1-6(2)7(12)4-3-5-13-8(9,10)11/h6-7,12H,3-5H2,1-2H3
InChIKeyIRLKTRCVTYXVRM-UHFFFAOYSA-N
XLogP3.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol?
The IUPAC name of 2-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol (CID 116617338) is 2-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol.
What is the SMILES notation for 2-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol?
The canonical SMILES for 2-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol is CC(C)C(O)CCCSC(F)(F)F.
What is the InChIKey of 2-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol?
The InChIKey is IRLKTRCVTYXVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3OS/c1-6(2)7(12)4-3-5-13-8(9,10)11/h6-7,12H,3-5H2,1-2H3.
What are the key properties of 2-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol?
2-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol has a molecular weight of 216.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol is sourced from PubChem (CID 116617338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).