2,2,3,4,5-pentamethyl-4-methylsulfanylhexane

C12H26S — CID 123234975

IUPAC2,2,3,4,5-pentamethyl-4-methylsulfanylhexane
SMILESCSC(C)(C(C)C)C(C)C(C)(C)C
InChIInChI=1S/C12H26S/c1-9(2)12(7,13-8)10(3)11(4,5)6/h9-10H,1-8H3
InChIKeyBHLKELGSQNAXGK-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.45
Rot. Bonds3

About 2,2,3,4,5-pentamethyl-4-methylsulfanylhexane

2,2,3,4,5-pentamethyl-4-methylsulfanylhexane (PubChem CID 123234975) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is 2,2,3,4,5-pentamethyl-4-methylsulfanylhexane.

Molecular Properties

Compound Name2,2,3,4,5-pentamethyl-4-methylsulfanylhexane
PubChem CID123234975
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name2,2,3,4,5-pentamethyl-4-methylsulfanylhexane
SMILESCSC(C)(C(C)C)C(C)C(C)(C)C
InChIInChI=1S/C12H26S/c1-9(2)12(7,13-8)10(3)11(4,5)6/h9-10H,1-8H3
InChIKeyBHLKELGSQNAXGK-UHFFFAOYSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,3-trimethyl-1-methylsulfanylbutane
CID 123569851
2,3,3,4,5-pentamethylhexane
CID 21040423
(2R)-1,1,1-trifluoro-2,3,3-trimethylbutane
CID 89330096
2,2,3,4-tetramethyl-4-(2,3,4,4-tetramethylpentan-2-ylpentasulfanyl)pentane
CID 139597093
(3R)-2-amino-3,4,4-trimethylpentan-2-ol
CID 139473324
trimethyl-(3,4,4-trimethyl-2-trimethylsilylpentan-2-yl)silane
CID 10848841
2-chloro-2-fluoro-3-methylbutane
CID 88897527
CID 87631272
CID 87631272
2,2,3,7,7-pentamethyloctan-4-ol
CID 156689704
bis(2,3-dimethylbutane);2,2,3,3-tetramethylbutane
CID 162068372
2,2,3,4,4,6-hexamethylheptane
CID 57491289
(2R,3S)-3,4,4-trimethylpentan-2-ol
CID 58403064

Frequently Asked Questions

What is the IUPAC name of 2,2,3,4,5-pentamethyl-4-methylsulfanylhexane?
The IUPAC name of 2,2,3,4,5-pentamethyl-4-methylsulfanylhexane (CID 123234975) is 2,2,3,4,5-pentamethyl-4-methylsulfanylhexane.
What is the SMILES notation for 2,2,3,4,5-pentamethyl-4-methylsulfanylhexane?
The canonical SMILES for 2,2,3,4,5-pentamethyl-4-methylsulfanylhexane is CSC(C)(C(C)C)C(C)C(C)(C)C.
What is the InChIKey of 2,2,3,4,5-pentamethyl-4-methylsulfanylhexane?
The InChIKey is BHLKELGSQNAXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-9(2)12(7,13-8)10(3)11(4,5)6/h9-10H,1-8H3.
What are the key properties of 2,2,3,4,5-pentamethyl-4-methylsulfanylhexane?
2,2,3,4,5-pentamethyl-4-methylsulfanylhexane has a molecular weight of 202.41 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4,5-pentamethyl-4-methylsulfanylhexane is sourced from PubChem (CID 123234975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).