ethyl 5-methyl-2-sulfanylidene-1,3-oxathiole-4-carboxylate

C7H8O3S2 — CID 14361591

IUPACethyl 5-methyl-2-sulfanylidene-1,3-oxathiole-4-carboxylate
SMILESCCOC(=O)c1sc(=S)oc1C
InChIInChI=1S/C7H8O3S2/c1-3-9-6(8)5-4(2)10-7(11)12-5/h3H2,1-2H3
InChIKeyWVLVPSPXZFQSCA-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.56
Rot. Bonds2

About ethyl 5-methyl-2-sulfanylidene-1,3-oxathiole-4-carboxylate

ethyl 5-methyl-2-sulfanylidene-1,3-oxathiole-4-carboxylate (PubChem CID 14361591) has the molecular formula C7H8O3S2 and a molecular weight of 204.27 g/mol. Its IUPAC name is ethyl 5-methyl-2-sulfanylidene-1,3-oxathiole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-sulfanylidene-1,3-oxathiole-4-carboxylate
PubChem CID14361591
Molecular FormulaC7H8O3S2
Molecular Weight204.27 g/mol
Exact Mass203.99
IUPAC Nameethyl 5-methyl-2-sulfanylidene-1,3-oxathiole-4-carboxylate
SMILESCCOC(=O)c1sc(=S)oc1C
InChIInChI=1S/C7H8O3S2/c1-3-9-6(8)5-4(2)10-7(11)12-5/h3H2,1-2H3
InChIKeyWVLVPSPXZFQSCA-UHFFFAOYSA-N
XLogP2.56
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-sulfanylidene-1,3-oxathiole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-sulfanylidene-1,3-oxathiole-4-carboxylate (CID 14361591) is ethyl 5-methyl-2-sulfanylidene-1,3-oxathiole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-sulfanylidene-1,3-oxathiole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-sulfanylidene-1,3-oxathiole-4-carboxylate is CCOC(=O)c1sc(=S)oc1C.
What is the InChIKey of ethyl 5-methyl-2-sulfanylidene-1,3-oxathiole-4-carboxylate?
The InChIKey is WVLVPSPXZFQSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S2/c1-3-9-6(8)5-4(2)10-7(11)12-5/h3H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-sulfanylidene-1,3-oxathiole-4-carboxylate?
ethyl 5-methyl-2-sulfanylidene-1,3-oxathiole-4-carboxylate has a molecular weight of 204.27 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-sulfanylidene-1,3-oxathiole-4-carboxylate is sourced from PubChem (CID 14361591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).