(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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Related Compounds

[5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate
CID 2368961
1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 2778752
6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 7203133
(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate
CID 71517027
2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione
CID 89184950
[(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate
CID 95565272
bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one
CID 19899303
3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one
CID 12551289
(2-chlorocyclobuten-1-yl) acetate
CID 19887274
methyl 4-hydroxy-4-(2-imino-4,4-dimethyl-6-oxocyclohexylidene)butanoate
CID 135495404
[4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 7710701
(5-formyl-5-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate
CID 134936062

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).