3-(2,5-diethyl-6-ethylsulfanyl-6-methyloctyl)cyclohex-2-en-1-one

C21H38OS — CID 21399084

IUPAC3-(2,5-diethyl-6-ethylsulfanyl-6-methyloctyl)cyclohex-2-en-1-one
SMILESCCSC(C)(CC)C(CC)CCC(CC)CC1=CC(=O)CCC1
InChIInChI=1S/C21H38OS/c1-6-17(15-18-11-10-12-20(22)16-18)13-14-19(7-2)21(5,8-3)23-9-4/h16-17,19H,6-15H2,1-5H3
InChIKeyOKSHVUGCJJGXOJ-UHFFFAOYSA-N
MW338.60 g/mol
LogP6.81
Rot. Bonds11

About 3-(2,5-diethyl-6-ethylsulfanyl-6-methyloctyl)cyclohex-2-en-1-one

3-(2,5-diethyl-6-ethylsulfanyl-6-methyloctyl)cyclohex-2-en-1-one (PubChem CID 21399084) has the molecular formula C21H38OS and a molecular weight of 338.60 g/mol. Its IUPAC name is 3-(2,5-diethyl-6-ethylsulfanyl-6-methyloctyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2,5-diethyl-6-ethylsulfanyl-6-methyloctyl)cyclohex-2-en-1-one
PubChem CID21399084
Molecular FormulaC21H38OS
Molecular Weight338.60 g/mol
Exact Mass338.26
IUPAC Name3-(2,5-diethyl-6-ethylsulfanyl-6-methyloctyl)cyclohex-2-en-1-one
SMILESCCSC(C)(CC)C(CC)CCC(CC)CC1=CC(=O)CCC1
InChIInChI=1S/C21H38OS/c1-6-17(15-18-11-10-12-20(22)16-18)13-14-19(7-2)21(5,8-3)23-9-4/h16-17,19H,6-15H2,1-5H3
InChIKeyOKSHVUGCJJGXOJ-UHFFFAOYSA-N
XLogP6.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.60
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-diethyl-6-ethylsulfanyl-6-methyloctyl)cyclohex-2-en-1-one?
The IUPAC name of 3-(2,5-diethyl-6-ethylsulfanyl-6-methyloctyl)cyclohex-2-en-1-one (CID 21399084) is 3-(2,5-diethyl-6-ethylsulfanyl-6-methyloctyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(2,5-diethyl-6-ethylsulfanyl-6-methyloctyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(2,5-diethyl-6-ethylsulfanyl-6-methyloctyl)cyclohex-2-en-1-one is CCSC(C)(CC)C(CC)CCC(CC)CC1=CC(=O)CCC1.
What is the InChIKey of 3-(2,5-diethyl-6-ethylsulfanyl-6-methyloctyl)cyclohex-2-en-1-one?
The InChIKey is OKSHVUGCJJGXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38OS/c1-6-17(15-18-11-10-12-20(22)16-18)13-14-19(7-2)21(5,8-3)23-9-4/h16-17,19H,6-15H2,1-5H3.
What are the key properties of 3-(2,5-diethyl-6-ethylsulfanyl-6-methyloctyl)cyclohex-2-en-1-one?
3-(2,5-diethyl-6-ethylsulfanyl-6-methyloctyl)cyclohex-2-en-1-one has a molecular weight of 338.60 g/mol, XLogP of 6.81, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-diethyl-6-ethylsulfanyl-6-methyloctyl)cyclohex-2-en-1-one is sourced from PubChem (CID 21399084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).