ethyl 6-methylsulfanyl-2H-thiopyran-2-carboxylate

C9H12O2S2 — CID 15415458

IUPACethyl 6-methylsulfanyl-2H-thiopyran-2-carboxylate
SMILESCCOC(=O)C1C=CC=C(SC)S1
InChIInChI=1S/C9H12O2S2/c1-3-11-9(10)7-5-4-6-8(12-2)13-7/h4-7H,3H2,1-2H3
InChIKeyZSTXRVBZFZZPNJ-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.43
Rot. Bonds3

About ethyl 6-methylsulfanyl-2H-thiopyran-2-carboxylate

ethyl 6-methylsulfanyl-2H-thiopyran-2-carboxylate (PubChem CID 15415458) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is ethyl 6-methylsulfanyl-2H-thiopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methylsulfanyl-2H-thiopyran-2-carboxylate
PubChem CID15415458
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Nameethyl 6-methylsulfanyl-2H-thiopyran-2-carboxylate
SMILESCCOC(=O)C1C=CC=C(SC)S1
InChIInChI=1S/C9H12O2S2/c1-3-11-9(10)7-5-4-6-8(12-2)13-7/h4-7H,3H2,1-2H3
InChIKeyZSTXRVBZFZZPNJ-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methylsulfanyl-2H-thiopyran-2-carboxylate?
The IUPAC name of ethyl 6-methylsulfanyl-2H-thiopyran-2-carboxylate (CID 15415458) is ethyl 6-methylsulfanyl-2H-thiopyran-2-carboxylate.
What is the SMILES notation for ethyl 6-methylsulfanyl-2H-thiopyran-2-carboxylate?
The canonical SMILES for ethyl 6-methylsulfanyl-2H-thiopyran-2-carboxylate is CCOC(=O)C1C=CC=C(SC)S1.
What is the InChIKey of ethyl 6-methylsulfanyl-2H-thiopyran-2-carboxylate?
The InChIKey is ZSTXRVBZFZZPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S2/c1-3-11-9(10)7-5-4-6-8(12-2)13-7/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 6-methylsulfanyl-2H-thiopyran-2-carboxylate?
ethyl 6-methylsulfanyl-2H-thiopyran-2-carboxylate has a molecular weight of 216.33 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methylsulfanyl-2H-thiopyran-2-carboxylate is sourced from PubChem (CID 15415458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).