4,4-dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol

C9H17F3OS — CID 116627289

IUPAC4,4-dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol
SMILESCC(O)CC(C)(C)CCSC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-7(13)6-8(2,3)4-5-14-9(10,11)12/h7,13H,4-6H2,1-3H3
InChIKeyDFLRFRBMLRGYBP-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.43
Rot. Bonds5

About 4,4-dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol

4,4-dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol (PubChem CID 116627289) has the molecular formula C9H17F3OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 4,4-dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol.

Molecular Properties

Compound Name4,4-dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol
PubChem CID116627289
Molecular FormulaC9H17F3OS
Molecular Weight230.29 g/mol
Exact Mass230.10
IUPAC Name4,4-dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol
SMILESCC(O)CC(C)(C)CCSC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-7(13)6-8(2,3)4-5-14-9(10,11)12/h7,13H,4-6H2,1-3H3
InChIKeyDFLRFRBMLRGYBP-UHFFFAOYSA-N
XLogP3.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

6,6,6-Trifluoro-3,3-dimethyl-1-sulfanylhexan-2-ol
CID 21565883
7,7,7-Trifluoro-3,3-dimethyl-1-sulfanylheptan-2-ol
CID 21566079
(4S)-4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol
CID 129153599
4-Ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol
CID 129154393
4-Methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol
CID 143602658
1,1-Difluoro-1-(thian-4-yl)propan-2-ol
CID 105450118
1-[1-[2-(Trifluoromethylsulfanyl)ethyl]cyclopropyl]ethanol
CID 106798239
4-(2,2-Difluoropropyl)thian-3-ol
CID 115020722
1-Tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol
CID 115516110
2,2-Dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol
CID 116617336
2-Methyl-6-(trifluoromethylsulfanyl)hexan-3-ol
CID 116617338
4-Methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol
CID 116617350

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol?
The IUPAC name of 4,4-dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol (CID 116627289) is 4,4-dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol.
What is the SMILES notation for 4,4-dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol?
The canonical SMILES for 4,4-dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol is CC(O)CC(C)(C)CCSC(F)(F)F.
What is the InChIKey of 4,4-dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol?
The InChIKey is DFLRFRBMLRGYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3OS/c1-7(13)6-8(2,3)4-5-14-9(10,11)12/h7,13H,4-6H2,1-3H3.
What are the key properties of 4,4-dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol?
4,4-dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol has a molecular weight of 230.29 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-(trifluoromethylsulfanyl)hexan-2-ol is sourced from PubChem (CID 116627289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).