methyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate

C12H18O4S2 — CID 15180554

IUPACmethyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCOC(=O)CSC1(C(=O)OC)CC(C)=C(C)CS1
InChIInChI=1S/C12H18O4S2/c1-8-5-12(11(14)16-4,17-6-9(8)2)18-7-10(13)15-3/h5-7H2,1-4H3
InChIKeyHFCPPWKZAOVVOO-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.24
Rot. Bonds4

About methyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate

methyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 15180554) has the molecular formula C12H18O4S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is methyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate
PubChem CID15180554
Molecular FormulaC12H18O4S2
Molecular Weight290.41 g/mol
Exact Mass290.06
IUPAC Namemethyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCOC(=O)CSC1(C(=O)OC)CC(C)=C(C)CS1
InChIInChI=1S/C12H18O4S2/c1-8-5-12(11(14)16-4,17-6-9(8)2)18-7-10(13)15-3/h5-7H2,1-4H3
InChIKeyHFCPPWKZAOVVOO-UHFFFAOYSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 10560687
methyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 10774479
Methyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 11041461
Ethyl 3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 12604260
ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 13122693
ethyl (6S)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 102048248
Ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917838
methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
CID 134988670
Ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988896
Ethyl 2,3,4-trimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988955
methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 134989012
CID 380707
CID 380707

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of methyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate (CID 15180554) is methyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for methyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for methyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate is COC(=O)CSC1(C(=O)OC)CC(C)=C(C)CS1.
What is the InChIKey of methyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is HFCPPWKZAOVVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S2/c1-8-5-12(11(14)16-4,17-6-9(8)2)18-7-10(13)15-3/h5-7H2,1-4H3.
What are the key properties of methyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate?
methyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 15180554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).