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

C16H22O4S8 — CID 10459783

IUPACmethyl 2-ethylsulfanyl-5-[2-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate
SMILESCCSC1SC(SCCSC2=C(C(=O)OC)SC(SCC)S2)=C(C(=O)OC)S1
InChIInChI=1S/C16H22O4S8/c1-5-21-15-25-9(11(17)19-3)13(27-15)23-7-8-24-14-10(12(18)20-4)26-16(28-14)22-6-2/h15-16H,5-8H2,1-4H3
InChIKeyQFEYSPFDLDHVKL-UHFFFAOYSA-N
MW534.88 g/mol
LogP6.17
Rot. Bonds11

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

methyl 2-ethylsulfanyl-5-[2-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate (PubChem CID 10459783) has the molecular formula C16H22O4S8 and a molecular weight of 534.88 g/mol. Its IUPAC name is methyl 2-ethylsulfanyl-5-[2-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethylsulfanyl-5-[2-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate
PubChem CID10459783
Molecular FormulaC16H22O4S8
Molecular Weight534.88 g/mol
Exact Mass533.93
IUPAC Namemethyl 2-ethylsulfanyl-5-[2-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate
SMILESCCSC1SC(SCCSC2=C(C(=O)OC)SC(SCC)S2)=C(C(=O)OC)S1
InChIInChI=1S/C16H22O4S8/c1-5-21-15-25-9(11(17)19-3)13(27-15)23-7-8-24-14-10(12(18)20-4)26-16(28-14)22-6-2/h15-16H,5-8H2,1-4H3
InChIKeyQFEYSPFDLDHVKL-UHFFFAOYSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.88
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

Methyl 2,3-(3,6,9-trioxaundecane-1,11-diyldithio)-1,4,5,8-tetrathiafulvalene-6-carboxylate
CID 139076442
Dimethyl 2-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-propan-2-ylsulfanylethanethioyl]disulfanyl]-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10533178
methyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
CID 11809381
methyl (2Z)-2-(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate
CID 10001746
Methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[4-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate
CID 10101224
Methyl 5-[2-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate
CID 10344849
Methyl 5-[4-[(5-methoxycarbonyl-2-sulfanylidene-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-2-sulfanylidene-1,3-dithiole-4-carboxylate
CID 10345956
Methyl 2-ethylsulfanyl-5-[4-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate
CID 10370634
Methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiole-4-carboxylate
CID 10382405
Methyl 2-ethylsulfanyl-5-[3-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate
CID 10460193
Methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[3-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate
CID 10484735
Methyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate
CID 10673736

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethylsulfanyl-5-[2-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-ethylsulfanyl-5-[2-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate (CID 10459783) is methyl 2-ethylsulfanyl-5-[2-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-ethylsulfanyl-5-[2-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-ethylsulfanyl-5-[2-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate is CCSC1SC(SCCSC2=C(C(=O)OC)SC(SCC)S2)=C(C(=O)OC)S1.
What is the InChIKey of methyl 2-ethylsulfanyl-5-[2-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate?
The InChIKey is QFEYSPFDLDHVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S8/c1-5-21-15-25-9(11(17)19-3)13(27-15)23-7-8-24-14-10(12(18)20-4)26-16(28-14)22-6-2/h15-16H,5-8H2,1-4H3.
What are the key properties of methyl 2-ethylsulfanyl-5-[2-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate?
methyl 2-ethylsulfanyl-5-[2-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate has a molecular weight of 534.88 g/mol, XLogP of 6.17, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethylsulfanyl-5-[2-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]ethylsulfanyl]-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 10459783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).