3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol

C8H15F3OS — CID 116627888

IUPAC3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol
SMILESCC(C)C(CO)CCSC(F)(F)F
InChIInChI=1S/C8H15F3OS/c1-6(2)7(5-12)3-4-13-8(9,10)11/h6-7,12H,3-5H2,1-2H3
InChIKeyRSLJXFVCNJUMBG-UHFFFAOYSA-N
MW216.27 g/mol
LogP2.89
Rot. Bonds5

About 3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol

3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol (PubChem CID 116627888) has the molecular formula C8H15F3OS and a molecular weight of 216.27 g/mol. Its IUPAC name is 3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol
PubChem CID116627888
Molecular FormulaC8H15F3OS
Molecular Weight216.27 g/mol
Exact Mass216.08
IUPAC Name3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol
SMILESCC(C)C(CO)CCSC(F)(F)F
InChIInChI=1S/C8H15F3OS/c1-6(2)7(5-12)3-4-13-8(9,10)11/h6-7,12H,3-5H2,1-2H3
InChIKeyRSLJXFVCNJUMBG-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol?
The IUPAC name of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol (CID 116627888) is 3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol.
What is the SMILES notation for 3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol?
The canonical SMILES for 3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol is CC(C)C(CO)CCSC(F)(F)F.
What is the InChIKey of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol?
The InChIKey is RSLJXFVCNJUMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3OS/c1-6(2)7(5-12)3-4-13-8(9,10)11/h6-7,12H,3-5H2,1-2H3.
What are the key properties of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol?
3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol has a molecular weight of 216.27 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol is sourced from PubChem (CID 116627888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).