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

C9H17F3OS — CID 116627912

IUPAC3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol
SMILESCC(C)(C)C(CO)CCSC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-8(2,3)7(6-13)4-5-14-9(10,11)12/h7,13H,4-6H2,1-3H3
InChIKeyYNZZUGVIKWTFLL-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.28
Rot. Bonds4

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

3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol (PubChem CID 116627912) has the molecular formula C9H17F3OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol
PubChem CID116627912
Molecular FormulaC9H17F3OS
Molecular Weight230.29 g/mol
Exact Mass230.10
IUPAC Name3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol
SMILESCC(C)(C)C(CO)CCSC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-8(2,3)7(6-13)4-5-14-9(10,11)12/h7,13H,4-6H2,1-3H3
InChIKeyYNZZUGVIKWTFLL-UHFFFAOYSA-N
XLogP3.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Ethyl-4-(trifluoromethylsulfanyl)butan-1-ol
CID 91260628
1,1,1-Trifluoro-2,3,3-trimethyl-5-methylsulfanylpentan-2-ol
CID 132133598
[4-(2-Fluoropropan-2-yl)thian-4-yl]methanol
CID 84772488
2,2-Dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol
CID 116617336
4-Methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol
CID 116617350
4,4-Dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol
CID 116627289
2-Methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol
CID 116627877
2-Ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]hexan-1-ol
CID 116627879
2,2-Diethyl-4-(trifluoromethylsulfanyl)butan-1-ol
CID 116627880
2-Ethyl-2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol
CID 116627884
4-Methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol
CID 116627885
2-[2-(Trifluoromethylsulfanyl)ethyl]pentan-1-ol
CID 116627887

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol?
The IUPAC name of 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol (CID 116627912) is 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol.
What is the SMILES notation for 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol?
The canonical SMILES for 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol is CC(C)(C)C(CO)CCSC(F)(F)F.
What is the InChIKey of 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol?
The InChIKey is YNZZUGVIKWTFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3OS/c1-8(2,3)7(6-13)4-5-14-9(10,11)12/h7,13H,4-6H2,1-3H3.
What are the key properties of 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol?
3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol has a molecular weight of 230.29 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]butan-1-ol is sourced from PubChem (CID 116627912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).