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

C12H10O4S8 — CID 10344849

IUPACmethyl 5-[2-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate
SMILESCOC(=O)c1sc(=S)sc1SCCSc1sc(=S)sc1C(=O)OC
InChIInChI=1S/C12H10O4S8/c1-15-7(13)5-9(23-11(17)21-5)19-3-4-20-10-6(8(14)16-2)22-12(18)24-10/h3-4H2,1-2H3
InChIKeyPBBLGSRJNHABET-UHFFFAOYSA-N
MW474.74 g/mol
LogP5.85
Rot. Bonds7

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

methyl 5-[2-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate (PubChem CID 10344849) has the molecular formula C12H10O4S8 and a molecular weight of 474.74 g/mol. Its IUPAC name is methyl 5-[2-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate
PubChem CID10344849
Molecular FormulaC12H10O4S8
Molecular Weight474.74 g/mol
Exact Mass473.83
IUPAC Namemethyl 5-[2-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate
SMILESCOC(=O)c1sc(=S)sc1SCCSc1sc(=S)sc1C(=O)OC
InChIInChI=1S/C12H10O4S8/c1-15-7(13)5-9(23-11(17)21-5)19-3-4-20-10-6(8(14)16-2)22-12(18)24-10/h3-4H2,1-2H3
InChIKeyPBBLGSRJNHABET-UHFFFAOYSA-N
XLogP5.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500474.74
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 5-[2-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 5-[2-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate (CID 10344849) is methyl 5-[2-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 5-[2-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 5-[2-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate is COC(=O)c1sc(=S)sc1SCCSc1sc(=S)sc1C(=O)OC.
What is the InChIKey of methyl 5-[2-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate?
The InChIKey is PBBLGSRJNHABET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S8/c1-15-7(13)5-9(23-11(17)21-5)19-3-4-20-10-6(8(14)16-2)22-12(18)24-10/h3-4H2,1-2H3.
What are the key properties of methyl 5-[2-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate?
methyl 5-[2-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate has a molecular weight of 474.74 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 10344849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).