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

C14H14O4S8 — CID 10345956

IUPACmethyl 5-[4-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate
SMILESCOC(=O)c1sc(=S)sc1SCCCCSc1sc(=S)sc1C(=O)OC
InChIInChI=1S/C14H14O4S8/c1-17-9(15)7-11(25-13(19)23-7)21-5-3-4-6-22-12-8(10(16)18-2)24-14(20)26-12/h3-6H2,1-2H3
InChIKeyWBLQITCDIMPBPG-UHFFFAOYSA-N
MW502.80 g/mol
LogP6.63
Rot. Bonds9

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

methyl 5-[4-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate (PubChem CID 10345956) has the molecular formula C14H14O4S8 and a molecular weight of 502.80 g/mol. Its IUPAC name is methyl 5-[4-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate
PubChem CID10345956
Molecular FormulaC14H14O4S8
Molecular Weight502.80 g/mol
Exact Mass501.87
IUPAC Namemethyl 5-[4-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate
SMILESCOC(=O)c1sc(=S)sc1SCCCCSc1sc(=S)sc1C(=O)OC
InChIInChI=1S/C14H14O4S8/c1-17-9(15)7-11(25-13(19)23-7)21-5-3-4-6-22-12-8(10(16)18-2)24-14(20)26-12/h3-6H2,1-2H3
InChIKeyWBLQITCDIMPBPG-UHFFFAOYSA-N
XLogP6.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.80
LogP ≤ 56.63
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 5-[4-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate (CID 10345956) is methyl 5-[4-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 5-[4-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 5-[4-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate is COC(=O)c1sc(=S)sc1SCCCCSc1sc(=S)sc1C(=O)OC.
What is the InChIKey of methyl 5-[4-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate?
The InChIKey is WBLQITCDIMPBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S8/c1-17-9(15)7-11(25-13(19)23-7)21-5-3-4-6-22-12-8(10(16)18-2)24-14(20)26-12/h3-6H2,1-2H3.
What are the key properties of methyl 5-[4-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate?
methyl 5-[4-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate has a molecular weight of 502.80 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 10345956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).