2-methyl-3-(trifluoromethylsulfanyl)propan-1-ol

C5H9F3OS — CID 112706648

IUPAC2-methyl-3-(trifluoromethylsulfanyl)propan-1-ol
SMILESCC(CO)CSC(F)(F)F
InChIInChI=1S/C5H9F3OS/c1-4(2-9)3-10-5(6,7)8/h4,9H,2-3H2,1H3
InChIKeyIIXGQIUGUXBQHJ-UHFFFAOYSA-N
MW174.19 g/mol
LogP1.87
Rot. Bonds3

About 2-methyl-3-(trifluoromethylsulfanyl)propan-1-ol

2-methyl-3-(trifluoromethylsulfanyl)propan-1-ol (PubChem CID 112706648) has the molecular formula C5H9F3OS and a molecular weight of 174.19 g/mol. Its IUPAC name is 2-methyl-3-(trifluoromethylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-(trifluoromethylsulfanyl)propan-1-ol
PubChem CID112706648
Molecular FormulaC5H9F3OS
Molecular Weight174.19 g/mol
Exact Mass174.03
IUPAC Name2-methyl-3-(trifluoromethylsulfanyl)propan-1-ol
SMILESCC(CO)CSC(F)(F)F
InChIInChI=1S/C5H9F3OS/c1-4(2-9)3-10-5(6,7)8/h4,9H,2-3H2,1H3
InChIKeyIIXGQIUGUXBQHJ-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-((Trifluoromethyl)thio)-1-propanol
CID 18620450
2-Methyl-3-(methylsulfanyl)propan-1-ol
CID 12056375
2,2-Difluoro-3-(methylsulfanyl)propan-1-ol
CID 163592080
[(1S,2S,3R)-2-fluoro-3-methylsulfanylcyclopropyl]methanol
CID 135062252
4-(Trifluoromethylthio)butan-1-ol
CID 17930175
1,1,1-Trifluoro-4-(methylsulfanyl)butan-2-ol
CID 61644737
4,4,4-Trifluoro-3-methylthio-1-butanol
CID 87203165
2-Trifluormethylthiopropanol
CID 87470241
2-(3,4,4,4-Tetrafluoro-3-methylbutyl)sulfanylethanol
CID 89295097
2-Ethyl-4-(trifluoromethylsulfanyl)butan-1-ol
CID 91260628
1-(2,2,2-Trifluoroethylsulfanyl)butan-2-ol
CID 141130362
2-(Fluoromethylsulfanyl)-3-(trifluoromethylsulfanyl)propan-1-ol
CID 153429860

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(trifluoromethylsulfanyl)propan-1-ol?
The IUPAC name of 2-methyl-3-(trifluoromethylsulfanyl)propan-1-ol (CID 112706648) is 2-methyl-3-(trifluoromethylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-methyl-3-(trifluoromethylsulfanyl)propan-1-ol?
The canonical SMILES for 2-methyl-3-(trifluoromethylsulfanyl)propan-1-ol is CC(CO)CSC(F)(F)F.
What is the InChIKey of 2-methyl-3-(trifluoromethylsulfanyl)propan-1-ol?
The InChIKey is IIXGQIUGUXBQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3OS/c1-4(2-9)3-10-5(6,7)8/h4,9H,2-3H2,1H3.
What are the key properties of 2-methyl-3-(trifluoromethylsulfanyl)propan-1-ol?
2-methyl-3-(trifluoromethylsulfanyl)propan-1-ol has a molecular weight of 174.19 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(trifluoromethylsulfanyl)propan-1-ol is sourced from PubChem (CID 112706648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).