2,2-diethyl-4-(trifluoromethylsulfanyl)butan-1-ol

C9H17F3OS — CID 116627880

IUPAC2,2-diethyl-4-(trifluoromethylsulfanyl)butan-1-ol
SMILESCCC(CC)(CO)CCSC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-3-8(4-2,7-13)5-6-14-9(10,11)12/h13H,3-7H2,1-2H3
InChIKeyQUMOIIKTPHHASJ-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.43
Rot. Bonds6

About 2,2-diethyl-4-(trifluoromethylsulfanyl)butan-1-ol

2,2-diethyl-4-(trifluoromethylsulfanyl)butan-1-ol (PubChem CID 116627880) has the molecular formula C9H17F3OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 2,2-diethyl-4-(trifluoromethylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name2,2-diethyl-4-(trifluoromethylsulfanyl)butan-1-ol
PubChem CID116627880
Molecular FormulaC9H17F3OS
Molecular Weight230.29 g/mol
Exact Mass230.10
IUPAC Name2,2-diethyl-4-(trifluoromethylsulfanyl)butan-1-ol
SMILESCCC(CC)(CO)CCSC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-3-8(4-2,7-13)5-6-14-9(10,11)12/h13H,3-7H2,1-2H3
InChIKeyQUMOIIKTPHHASJ-UHFFFAOYSA-N
XLogP3.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Ethyl-4-(trifluoromethylsulfanyl)butan-1-ol
CID 91260628
(3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol
CID 163781208
[4-(Difluoromethyl)thian-4-yl]methanol
CID 84768778
[4-(1,1-Difluoroethyl)thian-4-yl]methanol
CID 84774021
1-[1-[2-(Trifluoromethylsulfanyl)ethyl]cyclopropyl]ethanol
CID 106798239
3-Ethyl-5-(trifluoromethylsulfanyl)pentan-2-ol
CID 116617334
2,2-Dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol
CID 116617336
4,4-Dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol
CID 116627289
2,2-Dimethyl-4-(trifluoromethylsulfanyl)butan-1-ol
CID 116627867
[1-[2-(Trifluoromethylsulfanyl)ethyl]cyclopropyl]methanol
CID 116627874
2-Methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol
CID 116627877
2-Ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]hexan-1-ol
CID 116627879

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-(trifluoromethylsulfanyl)butan-1-ol?
The IUPAC name of 2,2-diethyl-4-(trifluoromethylsulfanyl)butan-1-ol (CID 116627880) is 2,2-diethyl-4-(trifluoromethylsulfanyl)butan-1-ol.
What is the SMILES notation for 2,2-diethyl-4-(trifluoromethylsulfanyl)butan-1-ol?
The canonical SMILES for 2,2-diethyl-4-(trifluoromethylsulfanyl)butan-1-ol is CCC(CC)(CO)CCSC(F)(F)F.
What is the InChIKey of 2,2-diethyl-4-(trifluoromethylsulfanyl)butan-1-ol?
The InChIKey is QUMOIIKTPHHASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3OS/c1-3-8(4-2,7-13)5-6-14-9(10,11)12/h13H,3-7H2,1-2H3.
What are the key properties of 2,2-diethyl-4-(trifluoromethylsulfanyl)butan-1-ol?
2,2-diethyl-4-(trifluoromethylsulfanyl)butan-1-ol has a molecular weight of 230.29 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(trifluoromethylsulfanyl)butan-1-ol is sourced from PubChem (CID 116627880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).