2-(trifluoromethylsulfanyl)butan-1-ol

C5H9F3OS — CID 71418139

IUPAC2-(trifluoromethylsulfanyl)butan-1-ol
SMILESCCC(CO)SC(F)(F)F
InChIInChI=1S/C5H9F3OS/c1-2-4(3-9)10-5(6,7)8/h4,9H,2-3H2,1H3
InChIKeyBCCIHSDNTYNLDE-UHFFFAOYSA-N
MW174.19 g/mol
LogP2.01
Rot. Bonds3

About 2-(trifluoromethylsulfanyl)butan-1-ol

2-(trifluoromethylsulfanyl)butan-1-ol (PubChem CID 71418139) has the molecular formula C5H9F3OS and a molecular weight of 174.19 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)butan-1-ol
PubChem CID71418139
Molecular FormulaC5H9F3OS
Molecular Weight174.19 g/mol
Exact Mass174.03
IUPAC Name2-(trifluoromethylsulfanyl)butan-1-ol
SMILESCCC(CO)SC(F)(F)F
InChIInChI=1S/C5H9F3OS/c1-2-4(3-9)10-5(6,7)8/h4,9H,2-3H2,1H3
InChIKeyBCCIHSDNTYNLDE-UHFFFAOYSA-N
XLogP2.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanyl)butan-1-ol?
The IUPAC name of 2-(trifluoromethylsulfanyl)butan-1-ol (CID 71418139) is 2-(trifluoromethylsulfanyl)butan-1-ol.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)butan-1-ol?
The canonical SMILES for 2-(trifluoromethylsulfanyl)butan-1-ol is CCC(CO)SC(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfanyl)butan-1-ol?
The InChIKey is BCCIHSDNTYNLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3OS/c1-2-4(3-9)10-5(6,7)8/h4,9H,2-3H2,1H3.
What are the key properties of 2-(trifluoromethylsulfanyl)butan-1-ol?
2-(trifluoromethylsulfanyl)butan-1-ol has a molecular weight of 174.19 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)butan-1-ol is sourced from PubChem (CID 71418139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).