methyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate

C15H18O5S2 — CID 134924374

IUPACmethyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)CC(C)=C(C)CS1=O
InChIInChI=1S/C15H18O5S2/c1-11-9-15(14(16)20-3,21(17)10-12(11)2)22(18,19)13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3
InChIKeyBHGVWCKNBAOWOH-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.82
Rot. Bonds3

About methyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate

methyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 134924374) has the molecular formula C15H18O5S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
PubChem CID134924374
Molecular FormulaC15H18O5S2
Molecular Weight342.44 g/mol
Exact Mass342.06
IUPAC Namemethyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)CC(C)=C(C)CS1=O
InChIInChI=1S/C15H18O5S2/c1-11-9-15(14(16)20-3,21(17)10-12(11)2)22(18,19)13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3
InChIKeyBHGVWCKNBAOWOH-UHFFFAOYSA-N
XLogP1.82
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of methyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate (CID 134924374) is methyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for methyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for methyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate is COC(=O)C1(S(=O)(=O)c2ccccc2)CC(C)=C(C)CS1=O.
What is the InChIKey of methyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is BHGVWCKNBAOWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S2/c1-11-9-15(14(16)20-3,21(17)10-12(11)2)22(18,19)13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
methyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 134924374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).