methyl (2E)-5-butylsulfanyl-2-(4-butylsulfanyl-5-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate

C18H24O4S6 — CID 11145484

IUPACmethyl (2E)-5-butylsulfanyl-2-(4-butylsulfanyl-5-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESCCCCSC1=C(C(=O)OC)S/C(=C2\SC(SCCCC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C18H24O4S6/c1-5-7-9-23-15-11(13(19)21-3)25-17(27-15)18-26-12(14(20)22-4)16(28-18)24-10-8-6-2/h5-10H2,1-4H3/b18-17+
InChIKeyNMLOCFVGQAKRDB-ISLYRVAYSA-N
MW496.79 g/mol
LogP6.82
Rot. Bonds10

About methyl (2E)-5-butylsulfanyl-2-(4-butylsulfanyl-5-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate

methyl (2E)-5-butylsulfanyl-2-(4-butylsulfanyl-5-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (PubChem CID 11145484) has the molecular formula C18H24O4S6 and a molecular weight of 496.79 g/mol. Its IUPAC name is methyl (2E)-5-butylsulfanyl-2-(4-butylsulfanyl-5-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-5-butylsulfanyl-2-(4-butylsulfanyl-5-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
PubChem CID11145484
Molecular FormulaC18H24O4S6
Molecular Weight496.79 g/mol
Exact Mass496.00
IUPAC Namemethyl (2E)-5-butylsulfanyl-2-(4-butylsulfanyl-5-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESCCCCSC1=C(C(=O)OC)S/C(=C2\SC(SCCCC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C18H24O4S6/c1-5-7-9-23-15-11(13(19)21-3)25-17(27-15)18-26-12(14(20)22-4)16(28-18)24-10-8-6-2/h5-10H2,1-4H3/b18-17+
InChIKeyNMLOCFVGQAKRDB-ISLYRVAYSA-N
XLogP6.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.79
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-5-butylsulfanyl-2-(4-butylsulfanyl-5-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl (2E)-5-butylsulfanyl-2-(4-butylsulfanyl-5-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (CID 11145484) is methyl (2E)-5-butylsulfanyl-2-(4-butylsulfanyl-5-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl (2E)-5-butylsulfanyl-2-(4-butylsulfanyl-5-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl (2E)-5-butylsulfanyl-2-(4-butylsulfanyl-5-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is CCCCSC1=C(C(=O)OC)S/C(=C2\SC(SCCCC)=C(C(=O)OC)S2)S1.
What is the InChIKey of methyl (2E)-5-butylsulfanyl-2-(4-butylsulfanyl-5-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The InChIKey is NMLOCFVGQAKRDB-ISLYRVAYSA-N. The full InChI is InChI=1S/C18H24O4S6/c1-5-7-9-23-15-11(13(19)21-3)25-17(27-15)18-26-12(14(20)22-4)16(28-18)24-10-8-6-2/h5-10H2,1-4H3/b18-17+.
What are the key properties of methyl (2E)-5-butylsulfanyl-2-(4-butylsulfanyl-5-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
methyl (2E)-5-butylsulfanyl-2-(4-butylsulfanyl-5-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate has a molecular weight of 496.79 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-5-butylsulfanyl-2-(4-butylsulfanyl-5-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 11145484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).