O-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate

C7H12O2S6 — CID 54172879

IUPACO-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate
SMILESCCOC(=S)SSCSSC(=S)OCC
InChIInChI=1S/C7H12O2S6/c1-3-8-6(10)14-12-5-13-15-7(11)9-4-2/h3-5H2,1-2H3
InChIKeyOWFXTHHRDSUGFE-UHFFFAOYSA-N
MW320.57 g/mol
LogP4.35
Rot. Bonds6

About O-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate

O-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate (PubChem CID 54172879) has the molecular formula C7H12O2S6 and a molecular weight of 320.57 g/mol. Its IUPAC name is O-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate.

Molecular Properties

Compound NameO-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate
PubChem CID54172879
Molecular FormulaC7H12O2S6
Molecular Weight320.57 g/mol
Exact Mass319.92
IUPAC NameO-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate
SMILESCCOC(=S)SSCSSC(=S)OCC
InChIInChI=1S/C7H12O2S6/c1-3-8-6(10)14-12-5-13-15-7(11)9-4-2/h3-5H2,1-2H3
InChIKeyOWFXTHHRDSUGFE-UHFFFAOYSA-N
XLogP4.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate
CID 88840137
O-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate
CID 88839002
O-ethyl pentasulfanylmethanethioate
CID 175415469
(sulfodisulfanyl)carbothioyloxyethane
CID 101073941
CID 174427975
CID 174427975
O-ethyl (4-methylphenyl)sulfanylmethanethioate
CID 15256931
O-ethyl ethylsulfanylmethanethioate;propanoic acid
CID 175095142
O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate
CID 134176674
ethoxycarbothioylsulfanylmethanesulfonate
CID 23517443
2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291
ethoxymethanedithioic acid
CID 8823
ethoxymethanedithioic acid;nickel
CID 54611890

Frequently Asked Questions

What is the IUPAC name of O-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate?
The IUPAC name of O-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate (CID 54172879) is O-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate.
What is the SMILES notation for O-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate?
The canonical SMILES for O-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate is CCOC(=S)SSCSSC(=S)OCC.
What is the InChIKey of O-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate?
The InChIKey is OWFXTHHRDSUGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S6/c1-3-8-6(10)14-12-5-13-15-7(11)9-4-2/h3-5H2,1-2H3.
What are the key properties of O-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate?
O-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate has a molecular weight of 320.57 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate is sourced from PubChem (CID 54172879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).