O-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate

C14H26O3S6 — CID 88839002

IUPACO-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate
SMILESCCOC(=S)SSCCCCOCCCCSSC(=S)OCC
InChIInChI=1S/C14H26O3S6/c1-3-16-13(18)22-20-11-7-5-9-15-10-6-8-12-21-23-14(19)17-4-2/h3-12H2,1-2H3
InChIKeyGFAORSDRRWQUIY-UHFFFAOYSA-N
MW434.76 g/mol
LogP5.97
Rot. Bonds14

About O-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate

O-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate (PubChem CID 88839002) has the molecular formula C14H26O3S6 and a molecular weight of 434.76 g/mol. Its IUPAC name is O-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate.

Molecular Properties

Compound NameO-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate
PubChem CID88839002
Molecular FormulaC14H26O3S6
Molecular Weight434.76 g/mol
Exact Mass434.02
IUPAC NameO-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate
SMILESCCOC(=S)SSCCCCOCCCCSSC(=S)OCC
InChIInChI=1S/C14H26O3S6/c1-3-16-13(18)22-20-11-7-5-9-15-10-6-8-12-21-23-14(19)17-4-2/h3-12H2,1-2H3
InChIKeyGFAORSDRRWQUIY-UHFFFAOYSA-N
XLogP5.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.76
LogP ≤ 55.97
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 [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-ethyl [2-[2-(ethoxycarbothioyldisulfanyl)ethylsulfanyl]ethyldisulfanyl]methanethioate
CID 88840137
O-ethyl [(ethoxycarbothioyldisulfanyl)methyldisulfanyl]methanethioate
CID 54172879
O-ethyl pentasulfanylmethanethioate
CID 175415469
(sulfodisulfanyl)carbothioyloxyethane
CID 101073941
octadecyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612071
2-[4-[4-[2-(2-aminoethoxy)ethoxy]butyldisulfanyl]butoxy]ethanol
CID 20742518
O-tridecyl tridecylsulfanylmethanethioate
CID 138471663
18-ethoxycarbothioylsulfanyloctadecanoic acid
CID 44542132
CID 174427975
CID 174427975
2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethyl 2-ethoxycarbothioylsulfanylpropanoate
CID 59620828
3-hexoxypropanethioamide
CID 29002450
1-butoxypentane;niobium
CID 175363169

Frequently Asked Questions

What is the IUPAC name of O-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate?
The IUPAC name of O-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate (CID 88839002) is O-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate.
What is the SMILES notation for O-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate?
The canonical SMILES for O-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate is CCOC(=S)SSCCCCOCCCCSSC(=S)OCC.
What is the InChIKey of O-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate?
The InChIKey is GFAORSDRRWQUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S6/c1-3-16-13(18)22-20-11-7-5-9-15-10-6-8-12-21-23-14(19)17-4-2/h3-12H2,1-2H3.
What are the key properties of O-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate?
O-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate has a molecular weight of 434.76 g/mol, XLogP of 5.97, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [4-[4-(ethoxycarbothioyldisulfanyl)butoxy]butyldisulfanyl]methanethioate is sourced from PubChem (CID 88839002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).