bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate

C18H12N2O4S2 — CID 122591707

IUPACbis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate
SMILESO=C(On1ccccc1=S)c1ccc(C(=O)On2ccccc2=S)cc1
InChIInChI=1S/C18H12N2O4S2/c21-17(23-19-11-3-1-5-15(19)25)13-7-9-14(10-8-13)18(22)24-20-12-4-2-6-16(20)26/h1-12H
InChIKeyVWPFRQAWBOLWSY-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.29
Rot. Bonds4

About bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate

bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate (PubChem CID 122591707) has the molecular formula C18H12N2O4S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate
PubChem CID122591707
Molecular FormulaC18H12N2O4S2
Molecular Weight384.44 g/mol
Exact Mass384.02
IUPAC Namebis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate
SMILESO=C(On1ccccc1=S)c1ccc(C(=O)On2ccccc2=S)cc1
InChIInChI=1S/C18H12N2O4S2/c21-17(23-19-11-3-1-5-15(19)25)13-7-9-14(10-8-13)18(22)24-20-12-4-2-6-16(20)26/h1-12H
InChIKeyVWPFRQAWBOLWSY-UHFFFAOYSA-N
XLogP3.29
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate (CID 122591707) is bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate is O=C(On1ccccc1=S)c1ccc(C(=O)On2ccccc2=S)cc1.
What is the InChIKey of bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate?
The InChIKey is VWPFRQAWBOLWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4S2/c21-17(23-19-11-3-1-5-15(19)25)13-7-9-14(10-8-13)18(22)24-20-12-4-2-6-16(20)26/h1-12H.
What are the key properties of bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate?
bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate has a molecular weight of 384.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 122591707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).