ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate

C10H16O2S2 — CID 134917838

IUPACethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC(C)=CCS1
InChIInChI=1S/C10H16O2S2/c1-4-12-9(11)10(13-3)7-8(2)5-6-14-10/h5H,4,6-7H2,1-3H3
InChIKeyCMPKJWPQEDMXMS-UHFFFAOYSA-N
MW232.37 g/mol
LogP2.69
Rot. Bonds3

About ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate

ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 134917838) has the molecular formula C10H16O2S2 and a molecular weight of 232.37 g/mol. Its IUPAC name is ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
PubChem CID134917838
Molecular FormulaC10H16O2S2
Molecular Weight232.37 g/mol
Exact Mass232.06
IUPAC Nameethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC(C)=CCS1
InChIInChI=1S/C10H16O2S2/c1-4-12-9(11)10(13-3)7-8(2)5-6-14-10/h5H,4,6-7H2,1-3H3
InChIKeyCMPKJWPQEDMXMS-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (CID 134917838) is ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)C1(SC)CC(C)=CCS1.
What is the InChIKey of ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is CMPKJWPQEDMXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S2/c1-4-12-9(11)10(13-3)7-8(2)5-6-14-10/h5H,4,6-7H2,1-3H3.
What are the key properties of ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 232.37 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 134917838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).