2-cyclopropyl-2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol

C9H15F3OS — CID 116627913

IUPAC2-cyclopropyl-2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol
SMILESCC(CO)(CCSC(F)(F)F)C1CC1
InChIInChI=1S/C9H15F3OS/c1-8(6-13,7-2-3-7)4-5-14-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyCYLCWYXAIYNCTJ-UHFFFAOYSA-N
MW228.28 g/mol
LogP3.04
Rot. Bonds5

About 2-cyclopropyl-2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol

2-cyclopropyl-2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol (PubChem CID 116627913) has the molecular formula C9H15F3OS and a molecular weight of 228.28 g/mol. Its IUPAC name is 2-cyclopropyl-2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name2-cyclopropyl-2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol
PubChem CID116627913
Molecular FormulaC9H15F3OS
Molecular Weight228.28 g/mol
Exact Mass228.08
IUPAC Name2-cyclopropyl-2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol
SMILESCC(CO)(CCSC(F)(F)F)C1CC1
InChIInChI=1S/C9H15F3OS/c1-8(6-13,7-2-3-7)4-5-14-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyCYLCWYXAIYNCTJ-UHFFFAOYSA-N
XLogP3.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[2-(Trifluoromethylsulfanyl)ethyl]cyclopropyl]ethanol
CID 106798239
4-Methyl-6-(trifluoromethylsulfanyl)hexan-2-ol
CID 116627288
4,4-Dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol
CID 116627289
[1-[2-(Trifluoromethylsulfanyl)ethyl]cyclobutyl]methanol
CID 116627873
2-Methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol
CID 116627877
2-Ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]hexan-1-ol
CID 116627879
4-Methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol
CID 116627885
2-[2-(Trifluoromethylsulfanyl)ethyl]pentan-1-ol
CID 116627887
3-Methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol
CID 116627888
3,3-Dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol
CID 116627912
2,3-Dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol
CID 116627914
2-(2-Methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol
CID 116628027

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol?
The IUPAC name of 2-cyclopropyl-2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol (CID 116627913) is 2-cyclopropyl-2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol.
What is the SMILES notation for 2-cyclopropyl-2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol?
The canonical SMILES for 2-cyclopropyl-2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol is CC(CO)(CCSC(F)(F)F)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol?
The InChIKey is CYLCWYXAIYNCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3OS/c1-8(6-13,7-2-3-7)4-5-14-9(10,11)12/h7,13H,2-6H2,1H3.
What are the key properties of 2-cyclopropyl-2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol?
2-cyclopropyl-2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol has a molecular weight of 228.28 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-cyclopropyl-2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol is sourced from PubChem (CID 116627913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).