O-ethyl 2-(ethoxysulfinothioylsulfanylmethyl)prop-2-enylsulfanylmethanethioate

C9H16O2S5 — CID 58059281

IUPACO-ethyl 2-(ethoxysulfinothioylsulfanylmethyl)prop-2-enylsulfanylmethanethioate
SMILESC=C(CSC(=S)OCC)CSS(=S)OCC
InChIInChI=1S/C9H16O2S5/c1-4-10-9(12)14-6-8(3)7-15-16(13)11-5-2/h3-7H2,1-2H3
InChIKeyWPYAJDPHOMHYSZ-UHFFFAOYSA-N
MW316.56 g/mol
LogP3.28
Rot. Bonds8

About O-ethyl 2-(ethoxysulfinothioylsulfanylmethyl)prop-2-enylsulfanylmethanethioate

O-ethyl 2-(ethoxysulfinothioylsulfanylmethyl)prop-2-enylsulfanylmethanethioate (PubChem CID 58059281) has the molecular formula C9H16O2S5 and a molecular weight of 316.56 g/mol. Its IUPAC name is O-ethyl 2-(ethoxysulfinothioylsulfanylmethyl)prop-2-enylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl 2-(ethoxysulfinothioylsulfanylmethyl)prop-2-enylsulfanylmethanethioate
PubChem CID58059281
Molecular FormulaC9H16O2S5
Molecular Weight316.56 g/mol
Exact Mass315.98
IUPAC NameO-ethyl 2-(ethoxysulfinothioylsulfanylmethyl)prop-2-enylsulfanylmethanethioate
SMILESC=C(CSC(=S)OCC)CSS(=S)OCC
InChIInChI=1S/C9H16O2S5/c1-4-10-9(12)14-6-8(3)7-15-16(13)11-5-2/h3-7H2,1-2H3
InChIKeyWPYAJDPHOMHYSZ-UHFFFAOYSA-N
XLogP3.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-(ethoxysulfinothioylsulfanylmethyl)prop-2-enylsulfanylmethanethioate?
The IUPAC name of O-ethyl 2-(ethoxysulfinothioylsulfanylmethyl)prop-2-enylsulfanylmethanethioate (CID 58059281) is O-ethyl 2-(ethoxysulfinothioylsulfanylmethyl)prop-2-enylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl 2-(ethoxysulfinothioylsulfanylmethyl)prop-2-enylsulfanylmethanethioate?
The canonical SMILES for O-ethyl 2-(ethoxysulfinothioylsulfanylmethyl)prop-2-enylsulfanylmethanethioate is C=C(CSC(=S)OCC)CSS(=S)OCC.
What is the InChIKey of O-ethyl 2-(ethoxysulfinothioylsulfanylmethyl)prop-2-enylsulfanylmethanethioate?
The InChIKey is WPYAJDPHOMHYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S5/c1-4-10-9(12)14-6-8(3)7-15-16(13)11-5-2/h3-7H2,1-2H3.
What are the key properties of O-ethyl 2-(ethoxysulfinothioylsulfanylmethyl)prop-2-enylsulfanylmethanethioate?
O-ethyl 2-(ethoxysulfinothioylsulfanylmethyl)prop-2-enylsulfanylmethanethioate has a molecular weight of 316.56 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-(ethoxysulfinothioylsulfanylmethyl)prop-2-enylsulfanylmethanethioate is sourced from PubChem (CID 58059281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).