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

C6H6O4S2 — CID 14361592

IUPACmethyl 5-methoxy-2-sulfanylidene-1,3-oxathiole-4-carboxylate
SMILESCOC(=O)c1sc(=S)oc1OC
InChIInChI=1S/C6H6O4S2/c1-8-4(7)3-5(9-2)10-6(11)12-3/h1-2H3
InChIKeyPBXNJXYEVADKDR-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.87
Rot. Bonds2

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

methyl 5-methoxy-2-sulfanylidene-1,3-oxathiole-4-carboxylate (PubChem CID 14361592) has the molecular formula C6H6O4S2 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 5-methoxy-2-sulfanylidene-1,3-oxathiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-2-sulfanylidene-1,3-oxathiole-4-carboxylate
PubChem CID14361592
Molecular FormulaC6H6O4S2
Molecular Weight206.24 g/mol
Exact Mass205.97
IUPAC Namemethyl 5-methoxy-2-sulfanylidene-1,3-oxathiole-4-carboxylate
SMILESCOC(=O)c1sc(=S)oc1OC
InChIInChI=1S/C6H6O4S2/c1-8-4(7)3-5(9-2)10-6(11)12-3/h1-2H3
InChIKeyPBXNJXYEVADKDR-UHFFFAOYSA-N
XLogP1.87
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 5-methoxy-2-sulfanylidene-1,3-oxathiole-4-carboxylate?
The IUPAC name of methyl 5-methoxy-2-sulfanylidene-1,3-oxathiole-4-carboxylate (CID 14361592) is methyl 5-methoxy-2-sulfanylidene-1,3-oxathiole-4-carboxylate.
What is the SMILES notation for methyl 5-methoxy-2-sulfanylidene-1,3-oxathiole-4-carboxylate?
The canonical SMILES for methyl 5-methoxy-2-sulfanylidene-1,3-oxathiole-4-carboxylate is COC(=O)c1sc(=S)oc1OC.
What is the InChIKey of methyl 5-methoxy-2-sulfanylidene-1,3-oxathiole-4-carboxylate?
The InChIKey is PBXNJXYEVADKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S2/c1-8-4(7)3-5(9-2)10-6(11)12-3/h1-2H3.
What are the key properties of methyl 5-methoxy-2-sulfanylidene-1,3-oxathiole-4-carboxylate?
methyl 5-methoxy-2-sulfanylidene-1,3-oxathiole-4-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-2-sulfanylidene-1,3-oxathiole-4-carboxylate is sourced from PubChem (CID 14361592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).