2,5-dimethyl-1-methylsulfanyl-4-(methylsulfanylmethyl)hexan-3-one

C11H22OS2 — CID 138402905

IUPAC2,5-dimethyl-1-methylsulfanyl-4-(methylsulfanylmethyl)hexan-3-one
SMILESCSCC(C)C(=O)C(CSC)C(C)C
InChIInChI=1S/C11H22OS2/c1-8(2)10(7-14-5)11(12)9(3)6-13-4/h8-10H,6-7H2,1-5H3
InChIKeyLKAIGCVJCUYVBM-UHFFFAOYSA-N
MW234.43 g/mol
LogP3.19
Rot. Bonds7

About 2,5-dimethyl-1-methylsulfanyl-4-(methylsulfanylmethyl)hexan-3-one

2,5-dimethyl-1-methylsulfanyl-4-(methylsulfanylmethyl)hexan-3-one (PubChem CID 138402905) has the molecular formula C11H22OS2 and a molecular weight of 234.43 g/mol. Its IUPAC name is 2,5-dimethyl-1-methylsulfanyl-4-(methylsulfanylmethyl)hexan-3-one.

Molecular Properties

Compound Name2,5-dimethyl-1-methylsulfanyl-4-(methylsulfanylmethyl)hexan-3-one
PubChem CID138402905
Molecular FormulaC11H22OS2
Molecular Weight234.43 g/mol
Exact Mass234.11
IUPAC Name2,5-dimethyl-1-methylsulfanyl-4-(methylsulfanylmethyl)hexan-3-one
SMILESCSCC(C)C(=O)C(CSC)C(C)C
InChIInChI=1S/C11H22OS2/c1-8(2)10(7-14-5)11(12)9(3)6-13-4/h8-10H,6-7H2,1-5H3
InChIKeyLKAIGCVJCUYVBM-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-methylsulfanyl-4-(methylsulfanylmethyl)hexan-3-one?
The IUPAC name of 2,5-dimethyl-1-methylsulfanyl-4-(methylsulfanylmethyl)hexan-3-one (CID 138402905) is 2,5-dimethyl-1-methylsulfanyl-4-(methylsulfanylmethyl)hexan-3-one.
What is the SMILES notation for 2,5-dimethyl-1-methylsulfanyl-4-(methylsulfanylmethyl)hexan-3-one?
The canonical SMILES for 2,5-dimethyl-1-methylsulfanyl-4-(methylsulfanylmethyl)hexan-3-one is CSCC(C)C(=O)C(CSC)C(C)C.
What is the InChIKey of 2,5-dimethyl-1-methylsulfanyl-4-(methylsulfanylmethyl)hexan-3-one?
The InChIKey is LKAIGCVJCUYVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS2/c1-8(2)10(7-14-5)11(12)9(3)6-13-4/h8-10H,6-7H2,1-5H3.
What are the key properties of 2,5-dimethyl-1-methylsulfanyl-4-(methylsulfanylmethyl)hexan-3-one?
2,5-dimethyl-1-methylsulfanyl-4-(methylsulfanylmethyl)hexan-3-one has a molecular weight of 234.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-methylsulfanyl-4-(methylsulfanylmethyl)hexan-3-one is sourced from PubChem (CID 138402905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).