dimethyl 4H-thiochromene-2,3-dicarboxylate

C13H12O4S — CID 12838885

IUPACdimethyl 4H-thiochromene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)Sc2ccccc2C1
InChIInChI=1S/C13H12O4S/c1-16-12(14)9-7-8-5-3-4-6-10(8)18-11(9)13(15)17-2/h3-6H,7H2,1-2H3
InChIKeyKQZJVCOSQZUCLL-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.93
Rot. Bonds2

About dimethyl 4H-thiochromene-2,3-dicarboxylate

dimethyl 4H-thiochromene-2,3-dicarboxylate (PubChem CID 12838885) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is dimethyl 4H-thiochromene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4H-thiochromene-2,3-dicarboxylate
PubChem CID12838885
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Namedimethyl 4H-thiochromene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)Sc2ccccc2C1
InChIInChI=1S/C13H12O4S/c1-16-12(14)9-7-8-5-3-4-6-10(8)18-11(9)13(15)17-2/h3-6H,7H2,1-2H3
InChIKeyKQZJVCOSQZUCLL-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4H-thiochromene-2,3-dicarboxylate?
The IUPAC name of dimethyl 4H-thiochromene-2,3-dicarboxylate (CID 12838885) is dimethyl 4H-thiochromene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4H-thiochromene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4H-thiochromene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)Sc2ccccc2C1.
What is the InChIKey of dimethyl 4H-thiochromene-2,3-dicarboxylate?
The InChIKey is KQZJVCOSQZUCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-16-12(14)9-7-8-5-3-4-6-10(8)18-11(9)13(15)17-2/h3-6H,7H2,1-2H3.
What are the key properties of dimethyl 4H-thiochromene-2,3-dicarboxylate?
dimethyl 4H-thiochromene-2,3-dicarboxylate has a molecular weight of 264.30 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4H-thiochromene-2,3-dicarboxylate is sourced from PubChem (CID 12838885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).