3,4,4-trimethoxy-5-methylsulfanylcyclohex-2-en-1-one

C10H16O4S — CID 118674603

IUPAC3,4,4-trimethoxy-5-methylsulfanylcyclohex-2-en-1-one
SMILESCOC1=CC(=O)CC(SC)C1(OC)OC
InChIInChI=1S/C10H16O4S/c1-12-8-5-7(11)6-9(15-4)10(8,13-2)14-3/h5,9H,6H2,1-4H3
InChIKeyNXYWATDRYNFMOS-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.21
Rot. Bonds4

About 3,4,4-trimethoxy-5-methylsulfanylcyclohex-2-en-1-one

3,4,4-trimethoxy-5-methylsulfanylcyclohex-2-en-1-one (PubChem CID 118674603) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 3,4,4-trimethoxy-5-methylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3,4,4-trimethoxy-5-methylsulfanylcyclohex-2-en-1-one
PubChem CID118674603
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name3,4,4-trimethoxy-5-methylsulfanylcyclohex-2-en-1-one
SMILESCOC1=CC(=O)CC(SC)C1(OC)OC
InChIInChI=1S/C10H16O4S/c1-12-8-5-7(11)6-9(15-4)10(8,13-2)14-3/h5,9H,6H2,1-4H3
InChIKeyNXYWATDRYNFMOS-UHFFFAOYSA-N
XLogP1.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethoxy-5-methylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 3,4,4-trimethoxy-5-methylsulfanylcyclohex-2-en-1-one (CID 118674603) is 3,4,4-trimethoxy-5-methylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 3,4,4-trimethoxy-5-methylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 3,4,4-trimethoxy-5-methylsulfanylcyclohex-2-en-1-one is COC1=CC(=O)CC(SC)C1(OC)OC.
What is the InChIKey of 3,4,4-trimethoxy-5-methylsulfanylcyclohex-2-en-1-one?
The InChIKey is NXYWATDRYNFMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-12-8-5-7(11)6-9(15-4)10(8,13-2)14-3/h5,9H,6H2,1-4H3.
What are the key properties of 3,4,4-trimethoxy-5-methylsulfanylcyclohex-2-en-1-one?
3,4,4-trimethoxy-5-methylsulfanylcyclohex-2-en-1-one has a molecular weight of 232.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethoxy-5-methylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 118674603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).