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

C11H22OS — CID 138402894

IUPAC2,6-dimethyl-3-(methylsulfanylmethyl)heptan-4-one
SMILESCSCC(C(=O)CC(C)C)C(C)C
InChIInChI=1S/C11H22OS/c1-8(2)6-11(12)10(7-13-5)9(3)4/h8-10H,6-7H2,1-5H3
InChIKeyBOQHNTUGSMGAAM-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.24
Rot. Bonds6

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

2,6-dimethyl-3-(methylsulfanylmethyl)heptan-4-one (PubChem CID 138402894) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 2,6-dimethyl-3-(methylsulfanylmethyl)heptan-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3-(methylsulfanylmethyl)heptan-4-one
PubChem CID138402894
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name2,6-dimethyl-3-(methylsulfanylmethyl)heptan-4-one
SMILESCSCC(C(=O)CC(C)C)C(C)C
InChIInChI=1S/C11H22OS/c1-8(2)6-11(12)10(7-13-5)9(3)4/h8-10H,6-7H2,1-5H3
InChIKeyBOQHNTUGSMGAAM-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-(methylsulfanylmethyl)heptan-4-one?
The IUPAC name of 2,6-dimethyl-3-(methylsulfanylmethyl)heptan-4-one (CID 138402894) is 2,6-dimethyl-3-(methylsulfanylmethyl)heptan-4-one.
What is the SMILES notation for 2,6-dimethyl-3-(methylsulfanylmethyl)heptan-4-one?
The canonical SMILES for 2,6-dimethyl-3-(methylsulfanylmethyl)heptan-4-one is CSCC(C(=O)CC(C)C)C(C)C.
What is the InChIKey of 2,6-dimethyl-3-(methylsulfanylmethyl)heptan-4-one?
The InChIKey is BOQHNTUGSMGAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-8(2)6-11(12)10(7-13-5)9(3)4/h8-10H,6-7H2,1-5H3.
What are the key properties of 2,6-dimethyl-3-(methylsulfanylmethyl)heptan-4-one?
2,6-dimethyl-3-(methylsulfanylmethyl)heptan-4-one has a molecular weight of 202.36 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-(methylsulfanylmethyl)heptan-4-one is sourced from PubChem (CID 138402894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).