O-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate

C10H18O2S7 — CID 88840137

IUPACO-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate
SMILESCCOC(=S)SSCCSCCSSC(=S)OCC
InChIInChI=1S/C10H18O2S7/c1-3-11-9(13)18-16-7-5-15-6-8-17-19-10(14)12-4-2/h3-8H2,1-2H3
InChIKeyVMQVAIUTFOZMHI-UHFFFAOYSA-N
MW394.72 g/mol
LogP5.13
Rot. Bonds10

About O-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate

O-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate (PubChem CID 88840137) has the molecular formula C10H18O2S7 and a molecular weight of 394.72 g/mol. Its IUPAC name is O-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate.

Molecular Properties

Compound NameO-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate
PubChem CID88840137
Molecular FormulaC10H18O2S7
Molecular Weight394.72 g/mol
Exact Mass393.94
IUPAC NameO-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate
SMILESCCOC(=S)SSCCSCCSSC(=S)OCC
InChIInChI=1S/C10H18O2S7/c1-3-11-9(13)18-16-7-5-15-6-8-17-19-10(14)12-4-2/h3-8H2,1-2H3
InChIKeyVMQVAIUTFOZMHI-UHFFFAOYSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.72
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze O-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate with MolForge

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Related Compounds

O-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate
CID 54172879
O-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate
CID 88839002
O-ethyl pentasulfanylmethanethioate
CID 175415469
(sulfodisulfanyl)carbothioyloxyethane
CID 101073941
CID 174427975
CID 174427975
ethyl 2-(ethylamino)-4-propylsulfanylbutanoate
CID 63035701
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
O-ethyl ethylsulfanylmethanethioate;propanoic acid
CID 175095142
ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate
CID 154659479
ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate
CID 42626259
O-ethyl (4-methylphenyl)sulfanylmethanethioate
CID 15256931
2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291

Frequently Asked Questions

What is the IUPAC name of O-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate?
The IUPAC name of O-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate (CID 88840137) is O-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate.
What is the SMILES notation for O-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate?
The canonical SMILES for O-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate is CCOC(=S)SSCCSCCSSC(=S)OCC.
What is the InChIKey of O-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate?
The InChIKey is VMQVAIUTFOZMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S7/c1-3-11-9(13)18-16-7-5-15-6-8-17-19-10(14)12-4-2/h3-8H2,1-2H3.
What are the key properties of O-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate?
O-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate has a molecular weight of 394.72 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate is sourced from PubChem (CID 88840137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).