1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one

C9H18OS2 — CID 91315702

IUPAC1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one
SMILESCCCC(=O)C(CSC)CSC
InChIInChI=1S/C9H18OS2/c1-4-5-9(10)8(6-11-2)7-12-3/h8H,4-7H2,1-3H3
InChIKeyGHOCZYGVIBJMIR-UHFFFAOYSA-N
MW206.38 g/mol
LogP2.70
Rot. Bonds7

About 1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one

1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one (PubChem CID 91315702) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one.

Molecular Properties

Compound Name1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one
PubChem CID91315702
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one
SMILESCCCC(=O)C(CSC)CSC
InChIInChI=1S/C9H18OS2/c1-4-5-9(10)8(6-11-2)7-12-3/h8H,4-7H2,1-3H3
InChIKeyGHOCZYGVIBJMIR-UHFFFAOYSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-7-methyloctan-4-one
CID 139477338
diethyl 3-butanoylpentanedioate
CID 176850619
5-ethylundecan-4-one
CID 11687075
3-(methylaminomethyl)heptan-4-one
CID 116923839
3-oxohexan-2-yl thiohypofluorite
CID 155274985
4,6-dioxononan-5-yl acetate
CID 87584146
3-ethoxy-1-methylsulfanylheptan-4-one
CID 83226225
(3R)-2,3-dimethylheptan-4-one
CID 121285503
2,3-dimethylheptan-4-one
CID 19867142
3-methyl-4-oxoheptanamide
CID 57153231
(2S)-2-ethyl-3-oxohexanoic acid
CID 92975200
3-hydroxyheptane-2,4-dione
CID 102113596

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one?
The IUPAC name of 1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one (CID 91315702) is 1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one.
What is the SMILES notation for 1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one?
The canonical SMILES for 1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one is CCCC(=O)C(CSC)CSC.
What is the InChIKey of 1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one?
The InChIKey is GHOCZYGVIBJMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS2/c1-4-5-9(10)8(6-11-2)7-12-3/h8H,4-7H2,1-3H3.
What are the key properties of 1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one?
1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one has a molecular weight of 206.38 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one is sourced from PubChem (CID 91315702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).