2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol

C9H17F3OS — CID 116617336

IUPAC2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol
SMILESCC(C)(C)C(O)CCCSC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-8(2,3)7(13)5-4-6-14-9(10,11)12/h7,13H,4-6H2,1-3H3
InChIKeyACISSWIGKVZPAF-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.43
Rot. Bonds4

About 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol

2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol (PubChem CID 116617336) has the molecular formula C9H17F3OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol.

Molecular Properties

Compound Name2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol
PubChem CID116617336
Molecular FormulaC9H17F3OS
Molecular Weight230.29 g/mol
Exact Mass230.10
IUPAC Name2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol
SMILESCC(C)(C)C(O)CCCSC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-8(2,3)7(13)5-4-6-14-9(10,11)12/h7,13H,4-6H2,1-3H3
InChIKeyACISSWIGKVZPAF-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-Tert-butylsulfanyl-5,5,5-trifluoropentan-2-ol
CID 65132760
1-[1-[2-(Trifluoromethylsulfanyl)ethyl]cyclopropyl]ethanol
CID 106798239
1-Tert-butylsulfanyl-6,6,6-trifluorohexan-2-ol
CID 115516110
2-Methyl-6-(trifluoromethylsulfanyl)hexan-3-ol
CID 116617338
4-Methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol
CID 116617350
4-Methyl-6-(trifluoromethylsulfanyl)hexan-3-ol
CID 116617352
6-Methyl-1-(trifluoromethylsulfanyl)heptan-4-ol
CID 116617353
2-Methyl-7-(trifluoromethylsulfanyl)heptan-3-ol
CID 116627283
2,2-Dimethyl-7-(trifluoromethylsulfanyl)heptan-3-ol
CID 116627285

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol?
The IUPAC name of 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol (CID 116617336) is 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol.
What is the SMILES notation for 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol?
The canonical SMILES for 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol is CC(C)(C)C(O)CCCSC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol?
The InChIKey is ACISSWIGKVZPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3OS/c1-8(2,3)7(13)5-4-6-14-9(10,11)12/h7,13H,4-6H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol?
2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol has a molecular weight of 230.29 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol is sourced from PubChem (CID 116617336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).