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

C17H24O4S8 — CID 10460193

IUPACmethyl 2-ethylsulfanyl-5-[3-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate
SMILESCCSC1SC(SCCCSC2=C(C(=O)OC)SC(SCC)S2)=C(C(=O)OC)S1
InChIInChI=1S/C17H24O4S8/c1-5-22-16-26-10(12(18)20-3)14(28-16)24-8-7-9-25-15-11(13(19)21-4)27-17(29-15)23-6-2/h16-17H,5-9H2,1-4H3
InChIKeySZQRHJJASFDLBS-UHFFFAOYSA-N
MW548.91 g/mol
LogP6.56
Rot. Bonds12

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

methyl 2-ethylsulfanyl-5-[3-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate (PubChem CID 10460193) has the molecular formula C17H24O4S8 and a molecular weight of 548.91 g/mol. Its IUPAC name is methyl 2-ethylsulfanyl-5-[3-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethylsulfanyl-5-[3-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate
PubChem CID10460193
Molecular FormulaC17H24O4S8
Molecular Weight548.91 g/mol
Exact Mass547.94
IUPAC Namemethyl 2-ethylsulfanyl-5-[3-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate
SMILESCCSC1SC(SCCCSC2=C(C(=O)OC)SC(SCC)S2)=C(C(=O)OC)S1
InChIInChI=1S/C17H24O4S8/c1-5-22-16-26-10(12(18)20-3)14(28-16)24-8-7-9-25-15-11(13(19)21-4)27-17(29-15)23-6-2/h16-17H,5-9H2,1-4H3
InChIKeySZQRHJJASFDLBS-UHFFFAOYSA-N
XLogP6.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500548.91
LogP ≤ 56.56
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-[3-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-ethylsulfanyl-5-[3-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate (CID 10460193) is methyl 2-ethylsulfanyl-5-[3-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-ethylsulfanyl-5-[3-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-ethylsulfanyl-5-[3-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate is CCSC1SC(SCCCSC2=C(C(=O)OC)SC(SCC)S2)=C(C(=O)OC)S1.
What is the InChIKey of methyl 2-ethylsulfanyl-5-[3-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate?
The InChIKey is SZQRHJJASFDLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S8/c1-5-22-16-26-10(12(18)20-3)14(28-16)24-8-7-9-25-15-11(13(19)21-4)27-17(29-15)23-6-2/h16-17H,5-9H2,1-4H3.
What are the key properties of methyl 2-ethylsulfanyl-5-[3-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate?
methyl 2-ethylsulfanyl-5-[3-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate has a molecular weight of 548.91 g/mol, XLogP of 6.56, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethylsulfanyl-5-[3-[(2-ethylsulfanyl-5-methoxycarbonyl-1,3-dithiol-4-yl)sulfanyl]propylsulfanyl]-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 10460193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).