2,6-dimethyl-4-(2-methylsulfanylethyl)heptan-3-one

C12H24OS — CID 58163637

IUPAC2,6-dimethyl-4-(2-methylsulfanylethyl)heptan-3-one
SMILESCSCCC(CC(C)C)C(=O)C(C)C
InChIInChI=1S/C12H24OS/c1-9(2)8-11(6-7-14-5)12(13)10(3)4/h9-11H,6-8H2,1-5H3
InChIKeyVCDGGQKXFAZACJ-UHFFFAOYSA-N
MW216.39 g/mol
LogP3.63
Rot. Bonds7

About 2,6-dimethyl-4-(2-methylsulfanylethyl)heptan-3-one

2,6-dimethyl-4-(2-methylsulfanylethyl)heptan-3-one (PubChem CID 58163637) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is 2,6-dimethyl-4-(2-methylsulfanylethyl)heptan-3-one.

Molecular Properties

Compound Name2,6-dimethyl-4-(2-methylsulfanylethyl)heptan-3-one
PubChem CID58163637
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Name2,6-dimethyl-4-(2-methylsulfanylethyl)heptan-3-one
SMILESCSCCC(CC(C)C)C(=O)C(C)C
InChIInChI=1S/C12H24OS/c1-9(2)8-11(6-7-14-5)12(13)10(3)4/h9-11H,6-8H2,1-5H3
InChIKeyVCDGGQKXFAZACJ-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(2-methylsulfanylethyl)heptan-3-one?
The IUPAC name of 2,6-dimethyl-4-(2-methylsulfanylethyl)heptan-3-one (CID 58163637) is 2,6-dimethyl-4-(2-methylsulfanylethyl)heptan-3-one.
What is the SMILES notation for 2,6-dimethyl-4-(2-methylsulfanylethyl)heptan-3-one?
The canonical SMILES for 2,6-dimethyl-4-(2-methylsulfanylethyl)heptan-3-one is CSCCC(CC(C)C)C(=O)C(C)C.
What is the InChIKey of 2,6-dimethyl-4-(2-methylsulfanylethyl)heptan-3-one?
The InChIKey is VCDGGQKXFAZACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS/c1-9(2)8-11(6-7-14-5)12(13)10(3)4/h9-11H,6-8H2,1-5H3.
What are the key properties of 2,6-dimethyl-4-(2-methylsulfanylethyl)heptan-3-one?
2,6-dimethyl-4-(2-methylsulfanylethyl)heptan-3-one has a molecular weight of 216.39 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(2-methylsulfanylethyl)heptan-3-one is sourced from PubChem (CID 58163637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).