3-(2-ethyl-6-methyl-6-methylsulfanylheptyl)cyclohex-2-en-1-one

C17H30OS — CID 21399093

IUPAC3-(2-ethyl-6-methyl-6-methylsulfanylheptyl)cyclohex-2-en-1-one
SMILESCCC(CCCC(C)(C)SC)CC1=CC(=O)CCC1
InChIInChI=1S/C17H30OS/c1-5-14(9-7-11-17(2,3)19-4)12-15-8-6-10-16(18)13-15/h13-14H,5-12H2,1-4H3
InChIKeyGNSZFILHNSFHNL-UHFFFAOYSA-N
MW282.49 g/mol
LogP5.39
Rot. Bonds8

About 3-(2-ethyl-6-methyl-6-methylsulfanylheptyl)cyclohex-2-en-1-one

3-(2-ethyl-6-methyl-6-methylsulfanylheptyl)cyclohex-2-en-1-one (PubChem CID 21399093) has the molecular formula C17H30OS and a molecular weight of 282.49 g/mol. Its IUPAC name is 3-(2-ethyl-6-methyl-6-methylsulfanylheptyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-ethyl-6-methyl-6-methylsulfanylheptyl)cyclohex-2-en-1-one
PubChem CID21399093
Molecular FormulaC17H30OS
Molecular Weight282.49 g/mol
Exact Mass282.20
IUPAC Name3-(2-ethyl-6-methyl-6-methylsulfanylheptyl)cyclohex-2-en-1-one
SMILESCCC(CCCC(C)(C)SC)CC1=CC(=O)CCC1
InChIInChI=1S/C17H30OS/c1-5-14(9-7-11-17(2,3)19-4)12-15-8-6-10-16(18)13-15/h13-14H,5-12H2,1-4H3
InChIKeyGNSZFILHNSFHNL-UHFFFAOYSA-N
XLogP5.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.49
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-6-methyl-6-methylsulfanylheptyl)cyclohex-2-en-1-one?
The IUPAC name of 3-(2-ethyl-6-methyl-6-methylsulfanylheptyl)cyclohex-2-en-1-one (CID 21399093) is 3-(2-ethyl-6-methyl-6-methylsulfanylheptyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-ethyl-6-methyl-6-methylsulfanylheptyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(2-ethyl-6-methyl-6-methylsulfanylheptyl)cyclohex-2-en-1-one is CCC(CCCC(C)(C)SC)CC1=CC(=O)CCC1.
What is the InChIKey of 3-(2-ethyl-6-methyl-6-methylsulfanylheptyl)cyclohex-2-en-1-one?
The InChIKey is GNSZFILHNSFHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30OS/c1-5-14(9-7-11-17(2,3)19-4)12-15-8-6-10-16(18)13-15/h13-14H,5-12H2,1-4H3.
What are the key properties of 3-(2-ethyl-6-methyl-6-methylsulfanylheptyl)cyclohex-2-en-1-one?
3-(2-ethyl-6-methyl-6-methylsulfanylheptyl)cyclohex-2-en-1-one has a molecular weight of 282.49 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-6-methyl-6-methylsulfanylheptyl)cyclohex-2-en-1-one is sourced from PubChem (CID 21399093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).