2,4,4-trimethyl-2-(2-methylbutylsulfanyl)hexane

C14H30S — CID 170069661

IUPAC2,4,4-trimethyl-2-(2-methylbutylsulfanyl)hexane
SMILESCCC(C)CSC(C)(C)CC(C)(C)CC
InChIInChI=1S/C14H30S/c1-8-12(3)10-15-14(6,7)11-13(4,5)9-2/h12H,8-11H2,1-7H3
InChIKeyVGSXCNWNLXMLLW-UHFFFAOYSA-N
MW230.46 g/mol
LogP5.37
Rot. Bonds7

About 2,4,4-trimethyl-2-(2-methylbutylsulfanyl)hexane

2,4,4-trimethyl-2-(2-methylbutylsulfanyl)hexane (PubChem CID 170069661) has the molecular formula C14H30S and a molecular weight of 230.46 g/mol. Its IUPAC name is 2,4,4-trimethyl-2-(2-methylbutylsulfanyl)hexane.

Molecular Properties

Compound Name2,4,4-trimethyl-2-(2-methylbutylsulfanyl)hexane
PubChem CID170069661
Molecular FormulaC14H30S
Molecular Weight230.46 g/mol
Exact Mass230.21
IUPAC Name2,4,4-trimethyl-2-(2-methylbutylsulfanyl)hexane
SMILESCCC(C)CSC(C)(C)CC(C)(C)CC
InChIInChI=1S/C14H30S/c1-8-12(3)10-15-14(6,7)11-13(4,5)9-2/h12H,8-11H2,1-7H3
InChIKeyVGSXCNWNLXMLLW-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,3,5,7-tetramethylnonane
CID 57490983
2,4-dimethyl-4-(2,4,4-trimethylhexan-2-yldisulfanyl)pentan-2-amine
CID 171508665
3-fluoro-2,3,5,5-tetramethylheptane
CID 89233452
2,5,5-trimethyl-3-propan-2-ylheptan-3-ol
CID 156689537
2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane
CID 159848949
S-[(2R)-2-methylbutyl]thiohydroxylamine
CID 166670432
3,3,5,5-tetramethyl-2-(methyldisulfanyl)heptane
CID 118477991
1-tert-butylsulfanyl-2-methylbutane;methane;2-methanidylsulfanyl-2-methylpropane;2-methylbutan-1-one;zirconium(2+)
CID 160978503
5,5,7,7-tetramethylnonan-3-ol
CID 91489156
2-methyl-1-(2-methylpropylsulfanyl)butane
CID 21026484
2,2-difluorobutane;ethane;3-methylpentane
CID 145386582
3-fluoro-2,5,5-trimethyl-3-(trifluoromethyl)heptane
CID 121371775

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-2-(2-methylbutylsulfanyl)hexane?
The IUPAC name of 2,4,4-trimethyl-2-(2-methylbutylsulfanyl)hexane (CID 170069661) is 2,4,4-trimethyl-2-(2-methylbutylsulfanyl)hexane.
What is the SMILES notation for 2,4,4-trimethyl-2-(2-methylbutylsulfanyl)hexane?
The canonical SMILES for 2,4,4-trimethyl-2-(2-methylbutylsulfanyl)hexane is CCC(C)CSC(C)(C)CC(C)(C)CC.
What is the InChIKey of 2,4,4-trimethyl-2-(2-methylbutylsulfanyl)hexane?
The InChIKey is VGSXCNWNLXMLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S/c1-8-12(3)10-15-14(6,7)11-13(4,5)9-2/h12H,8-11H2,1-7H3.
What are the key properties of 2,4,4-trimethyl-2-(2-methylbutylsulfanyl)hexane?
2,4,4-trimethyl-2-(2-methylbutylsulfanyl)hexane has a molecular weight of 230.46 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-2-(2-methylbutylsulfanyl)hexane is sourced from PubChem (CID 170069661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).