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

C18H26O4S8 — CID 10370634

IUPACmethyl 2-ethylsulfanyl-5-[4-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate
SMILESCCSC1SC(SCCCCSC2=C(C(=O)OC)SC(SCC)S2)=C(C(=O)OC)S1
InChIInChI=1S/C18H26O4S8/c1-5-23-17-27-11(13(19)21-3)15(29-17)25-9-7-8-10-26-16-12(14(20)22-4)28-18(30-16)24-6-2/h17-18H,5-10H2,1-4H3
InChIKeyZVOHBORXARCZGK-UHFFFAOYSA-N
MW562.94 g/mol
LogP6.95
Rot. Bonds13

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

methyl 2-ethylsulfanyl-5-[4-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate (PubChem CID 10370634) has the molecular formula C18H26O4S8 and a molecular weight of 562.94 g/mol. Its IUPAC name is methyl 2-ethylsulfanyl-5-[4-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethylsulfanyl-5-[4-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate
PubChem CID10370634
Molecular FormulaC18H26O4S8
Molecular Weight562.94 g/mol
Exact Mass561.96
IUPAC Namemethyl 2-ethylsulfanyl-5-[4-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate
SMILESCCSC1SC(SCCCCSC2=C(C(=O)OC)SC(SCC)S2)=C(C(=O)OC)S1
InChIInChI=1S/C18H26O4S8/c1-5-23-17-27-11(13(19)21-3)15(29-17)25-9-7-8-10-26-16-12(14(20)22-4)28-18(30-16)24-6-2/h17-18H,5-10H2,1-4H3
InChIKeyZVOHBORXARCZGK-UHFFFAOYSA-N
XLogP6.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.94
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 2-ethylsulfanyl-5-[4-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-ethylsulfanyl-5-[4-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate (CID 10370634) is methyl 2-ethylsulfanyl-5-[4-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-ethylsulfanyl-5-[4-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-ethylsulfanyl-5-[4-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate is CCSC1SC(SCCCCSC2=C(C(=O)OC)SC(SCC)S2)=C(C(=O)OC)S1.
What is the InChIKey of methyl 2-ethylsulfanyl-5-[4-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate?
The InChIKey is ZVOHBORXARCZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4S8/c1-5-23-17-27-11(13(19)21-3)15(29-17)25-9-7-8-10-26-16-12(14(20)22-4)28-18(30-16)24-6-2/h17-18H,5-10H2,1-4H3.
What are the key properties of methyl 2-ethylsulfanyl-5-[4-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate?
methyl 2-ethylsulfanyl-5-[4-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate has a molecular weight of 562.94 g/mol, XLogP of 6.95, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethylsulfanyl-5-[4-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 10370634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).