O-ethyl [(3E)-3-ethenylhexa-3,5-dien-2-yl]sulfanylmethanethioate

C11H16OS2 — CID 144978851

IUPACO-ethyl [(3E)-3-ethenylhexa-3,5-dien-2-yl]sulfanylmethanethioate
SMILESC=C/C=C(\C=C)C(C)SC(=S)OCC
InChIInChI=1S/C11H16OS2/c1-5-8-10(6-2)9(4)14-11(13)12-7-3/h5-6,8-9H,1-2,7H2,3-4H3/b10-8+
InChIKeyODWQGLGQEBQWTD-CSKARUKUSA-N
MW228.38 g/mol
LogP3.73
Rot. Bonds5

About O-ethyl [(3E)-3-ethenylhexa-3,5-dien-2-yl]sulfanylmethanethioate

O-ethyl [(3E)-3-ethenylhexa-3,5-dien-2-yl]sulfanylmethanethioate (PubChem CID 144978851) has the molecular formula C11H16OS2 and a molecular weight of 228.38 g/mol. Its IUPAC name is O-ethyl [(3E)-3-ethenylhexa-3,5-dien-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [(3E)-3-ethenylhexa-3,5-dien-2-yl]sulfanylmethanethioate
PubChem CID144978851
Molecular FormulaC11H16OS2
Molecular Weight228.38 g/mol
Exact Mass228.06
IUPAC NameO-ethyl [(3E)-3-ethenylhexa-3,5-dien-2-yl]sulfanylmethanethioate
SMILESC=C/C=C(\C=C)C(C)SC(=S)OCC
InChIInChI=1S/C11H16OS2/c1-5-8-10(6-2)9(4)14-11(13)12-7-3/h5-6,8-9H,1-2,7H2,3-4H3/b10-8+
InChIKeyODWQGLGQEBQWTD-CSKARUKUSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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 [(3E)-3-ethenylhexa-3,5-dien-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [(3E)-3-ethenylhexa-3,5-dien-2-yl]sulfanylmethanethioate (CID 144978851) is O-ethyl [(3E)-3-ethenylhexa-3,5-dien-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [(3E)-3-ethenylhexa-3,5-dien-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [(3E)-3-ethenylhexa-3,5-dien-2-yl]sulfanylmethanethioate is C=C/C=C(\C=C)C(C)SC(=S)OCC.
What is the InChIKey of O-ethyl [(3E)-3-ethenylhexa-3,5-dien-2-yl]sulfanylmethanethioate?
The InChIKey is ODWQGLGQEBQWTD-CSKARUKUSA-N. The full InChI is InChI=1S/C11H16OS2/c1-5-8-10(6-2)9(4)14-11(13)12-7-3/h5-6,8-9H,1-2,7H2,3-4H3/b10-8+.
What are the key properties of O-ethyl [(3E)-3-ethenylhexa-3,5-dien-2-yl]sulfanylmethanethioate?
O-ethyl [(3E)-3-ethenylhexa-3,5-dien-2-yl]sulfanylmethanethioate has a molecular weight of 228.38 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [(3E)-3-ethenylhexa-3,5-dien-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 144978851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).