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

C9H14O2S2 — CID 134988590

IUPACethyl 6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC=CCS1
InChIInChI=1S/C9H14O2S2/c1-3-11-8(10)9(12-2)6-4-5-7-13-9/h4-5H,3,6-7H2,1-2H3
InChIKeyHGWNOICXWCTMHV-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.30
Rot. Bonds3

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

ethyl 6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 134988590) has the molecular formula C9H14O2S2 and a molecular weight of 218.34 g/mol. Its IUPAC name is ethyl 6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
PubChem CID134988590
Molecular FormulaC9H14O2S2
Molecular Weight218.34 g/mol
Exact Mass218.04
IUPAC Nameethyl 6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC=CCS1
InChIInChI=1S/C9H14O2S2/c1-3-11-8(10)9(12-2)6-4-5-7-13-9/h4-5H,3,6-7H2,1-2H3
InChIKeyHGWNOICXWCTMHV-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Pentenoic acid, 2-(methylthio)-, ethyl ester
CID 10954024
ethyl 2-(5-oxo-2H-thiophen-2-yl)acetate
CID 15415462
ethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate
CID 10878525
Ethyl 2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917624
Ethyl 2,3-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917788
Ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917838
Ethyl 3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917839
Ethyl 4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988637
Ethyl 4-ethoxy-2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988850
Ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988896
Ethyl 2-cyano-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988899
(5-methyl-3,6-dihydro-2H-thiopyran-2-yl)methyl acetate
CID 162417085

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl 6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (CID 134988590) is ethyl 6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl 6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl 6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)C1(SC)CC=CCS1.
What is the InChIKey of ethyl 6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is HGWNOICXWCTMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S2/c1-3-11-8(10)9(12-2)6-4-5-7-13-9/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
ethyl 6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 218.34 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 134988590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).