dimethyl 2,3-dihydro-1,4-dithiine-5,6-dicarboxylate

C8H10O4S2 — CID 14568551

IUPACdimethyl 2,3-dihydro-1,4-dithiine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SCCS1
InChIInChI=1S/C8H10O4S2/c1-11-7(9)5-6(8(10)12-2)14-4-3-13-5/h3-4H2,1-2H3
InChIKeyPIPLQSJHJQKARD-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.02
Rot. Bonds2

About dimethyl 2,3-dihydro-1,4-dithiine-5,6-dicarboxylate

dimethyl 2,3-dihydro-1,4-dithiine-5,6-dicarboxylate (PubChem CID 14568551) has the molecular formula C8H10O4S2 and a molecular weight of 234.30 g/mol. Its IUPAC name is dimethyl 2,3-dihydro-1,4-dithiine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,3-dihydro-1,4-dithiine-5,6-dicarboxylate
PubChem CID14568551
Molecular FormulaC8H10O4S2
Molecular Weight234.30 g/mol
Exact Mass234.00
IUPAC Namedimethyl 2,3-dihydro-1,4-dithiine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SCCS1
InChIInChI=1S/C8H10O4S2/c1-11-7(9)5-6(8(10)12-2)14-4-3-13-5/h3-4H2,1-2H3
InChIKeyPIPLQSJHJQKARD-UHFFFAOYSA-N
XLogP1.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-dihydro-1,4-dithiine-5,6-dicarboxylate?
The IUPAC name of dimethyl 2,3-dihydro-1,4-dithiine-5,6-dicarboxylate (CID 14568551) is dimethyl 2,3-dihydro-1,4-dithiine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 2,3-dihydro-1,4-dithiine-5,6-dicarboxylate?
The canonical SMILES for dimethyl 2,3-dihydro-1,4-dithiine-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)SCCS1.
What is the InChIKey of dimethyl 2,3-dihydro-1,4-dithiine-5,6-dicarboxylate?
The InChIKey is PIPLQSJHJQKARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S2/c1-11-7(9)5-6(8(10)12-2)14-4-3-13-5/h3-4H2,1-2H3.
What are the key properties of dimethyl 2,3-dihydro-1,4-dithiine-5,6-dicarboxylate?
dimethyl 2,3-dihydro-1,4-dithiine-5,6-dicarboxylate has a molecular weight of 234.30 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-dihydro-1,4-dithiine-5,6-dicarboxylate is sourced from PubChem (CID 14568551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).