methyl 5-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)disulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate

C10H6O4S8 — CID 10388892

IUPACmethyl 5-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)disulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate
SMILESCOC(=O)c1sc(=S)sc1SSc1sc(=S)sc1C(=O)OC
InChIInChI=1S/C10H6O4S8/c1-13-5(11)3-7(19-9(15)17-3)21-22-8-4(6(12)14-2)18-10(16)20-8/h1-2H3
InChIKeyTVTJNNDXJSXEPN-UHFFFAOYSA-N
MW446.69 g/mol
LogP5.76
Rot. Bonds5

About methyl 5-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)disulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate

methyl 5-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)disulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate (PubChem CID 10388892) has the molecular formula C10H6O4S8 and a molecular weight of 446.69 g/mol. Its IUPAC name is methyl 5-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)disulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)disulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate
PubChem CID10388892
Molecular FormulaC10H6O4S8
Molecular Weight446.69 g/mol
Exact Mass445.80
IUPAC Namemethyl 5-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)disulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate
SMILESCOC(=O)c1sc(=S)sc1SSc1sc(=S)sc1C(=O)OC
InChIInChI=1S/C10H6O4S8/c1-13-5(11)3-7(19-9(15)17-3)21-22-8-4(6(12)14-2)18-10(16)20-8/h1-2H3
InChIKeyTVTJNNDXJSXEPN-UHFFFAOYSA-N
XLogP5.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500446.69
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)disulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 5-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)disulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate (CID 10388892) is methyl 5-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)disulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 5-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)disulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 5-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)disulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate is COC(=O)c1sc(=S)sc1SSc1sc(=S)sc1C(=O)OC.
What is the InChIKey of methyl 5-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)disulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate?
The InChIKey is TVTJNNDXJSXEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O4S8/c1-13-5(11)3-7(19-9(15)17-3)21-22-8-4(6(12)14-2)18-10(16)20-8/h1-2H3.
What are the key properties of methyl 5-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)disulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate?
methyl 5-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)disulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate has a molecular weight of 446.69 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)disulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 10388892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).