methyl 5-butylsulfanyl-2-sulfanylidene-1,3-dithiole-4-carboxylate

C9H12O2S4 — CID 5323771

IUPACmethyl 5-butylsulfanyl-2-sulfanylidene-1,3-dithiole-4-carboxylate
SMILESCCCCSc1sc(=S)sc1C(=O)OC
InChIInChI=1S/C9H12O2S4/c1-3-4-5-13-8-6(7(10)11-2)14-9(12)15-8/h3-5H2,1-2H3
InChIKeyCDMZXXOZOSVKBT-UHFFFAOYSA-N
MW280.46 g/mol
LogP4.22
Rot. Bonds5

About methyl 5-butylsulfanyl-2-sulfanylidene-1,3-dithiole-4-carboxylate

methyl 5-butylsulfanyl-2-sulfanylidene-1,3-dithiole-4-carboxylate (PubChem CID 5323771) has the molecular formula C9H12O2S4 and a molecular weight of 280.46 g/mol. Its IUPAC name is methyl 5-butylsulfanyl-2-sulfanylidene-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-butylsulfanyl-2-sulfanylidene-1,3-dithiole-4-carboxylate
PubChem CID5323771
Molecular FormulaC9H12O2S4
Molecular Weight280.46 g/mol
Exact Mass279.97
IUPAC Namemethyl 5-butylsulfanyl-2-sulfanylidene-1,3-dithiole-4-carboxylate
SMILESCCCCSc1sc(=S)sc1C(=O)OC
InChIInChI=1S/C9H12O2S4/c1-3-4-5-13-8-6(7(10)11-2)14-9(12)15-8/h3-5H2,1-2H3
InChIKeyCDMZXXOZOSVKBT-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-butylsulfanyl-2-sulfanylidene-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 5-butylsulfanyl-2-sulfanylidene-1,3-dithiole-4-carboxylate (CID 5323771) is methyl 5-butylsulfanyl-2-sulfanylidene-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 5-butylsulfanyl-2-sulfanylidene-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 5-butylsulfanyl-2-sulfanylidene-1,3-dithiole-4-carboxylate is CCCCSc1sc(=S)sc1C(=O)OC.
What is the InChIKey of methyl 5-butylsulfanyl-2-sulfanylidene-1,3-dithiole-4-carboxylate?
The InChIKey is CDMZXXOZOSVKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S4/c1-3-4-5-13-8-6(7(10)11-2)14-9(12)15-8/h3-5H2,1-2H3.
What are the key properties of methyl 5-butylsulfanyl-2-sulfanylidene-1,3-dithiole-4-carboxylate?
methyl 5-butylsulfanyl-2-sulfanylidene-1,3-dithiole-4-carboxylate has a molecular weight of 280.46 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butylsulfanyl-2-sulfanylidene-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 5323771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).