(5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate

C11H16O3S — CID 20762739

IUPAC(5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate
SMILESCSC1=C(OC(C)=O)CC(C)(C)CC1=O
InChIInChI=1S/C11H16O3S/c1-7(12)14-9-6-11(2,3)5-8(13)10(9)15-4/h5-6H2,1-4H3
InChIKeyNLPOLYUEMADWDM-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.51
Rot. Bonds2

About (5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate

(5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate (PubChem CID 20762739) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is (5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate.

Molecular Properties

Compound Name(5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate
PubChem CID20762739
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name(5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate
SMILESCSC1=C(OC(C)=O)CC(C)(C)CC1=O
InChIInChI=1S/C11H16O3S/c1-7(12)14-9-6-11(2,3)5-8(13)10(9)15-4/h5-6H2,1-4H3
InChIKeyNLPOLYUEMADWDM-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate?
The IUPAC name of (5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate (CID 20762739) is (5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate.
What is the SMILES notation for (5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate?
The canonical SMILES for (5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate is CSC1=C(OC(C)=O)CC(C)(C)CC1=O.
What is the InChIKey of (5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate?
The InChIKey is NLPOLYUEMADWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-7(12)14-9-6-11(2,3)5-8(13)10(9)15-4/h5-6H2,1-4H3.
What are the key properties of (5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate?
(5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate has a molecular weight of 228.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate is sourced from PubChem (CID 20762739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).