ethyl 2-cyano-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate

C12H17NO2S2 — CID 134988746

IUPACethyl 2-cyano-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC(C)=C(C)C(C#N)S1
InChIInChI=1S/C12H17NO2S2/c1-5-15-11(14)12(16-4)6-8(2)9(3)10(7-13)17-12/h10H,5-6H2,1-4H3
InChIKeyYINZMQULGWSZTO-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.97
Rot. Bonds3

About ethyl 2-cyano-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate

ethyl 2-cyano-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 134988746) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is ethyl 2-cyano-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyano-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
PubChem CID134988746
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Nameethyl 2-cyano-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC(C)=C(C)C(C#N)S1
InChIInChI=1S/C12H17NO2S2/c1-5-15-11(14)12(16-4)6-8(2)9(3)10(7-13)17-12/h10H,5-6H2,1-4H3
InChIKeyYINZMQULGWSZTO-UHFFFAOYSA-N
XLogP2.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.97
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 ethyl 2-cyano-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl 2-cyano-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (CID 134988746) is ethyl 2-cyano-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl 2-cyano-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl 2-cyano-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)C1(SC)CC(C)=C(C)C(C#N)S1.
What is the InChIKey of ethyl 2-cyano-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is YINZMQULGWSZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S2/c1-5-15-11(14)12(16-4)6-8(2)9(3)10(7-13)17-12/h10H,5-6H2,1-4H3.
What are the key properties of ethyl 2-cyano-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
ethyl 2-cyano-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 271.41 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 134988746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).