O-[(1E,3Z)-hexa-1,3,5-trienyl] [(4Z)-3-methylidenehepta-4,6-dien-2-yl]sulfanylmethanethioate

C15H18OS2 — CID 142166377

IUPACO-[(1E,3Z)-hexa-1,3,5-trienyl] [(4Z)-3-methylidenehepta-4,6-dien-2-yl]sulfanylmethanethioate
SMILESC=C/C=C\C=C\OC(=S)SC(C)C(=C)/C=C\C=C
InChIInChI=1S/C15H18OS2/c1-5-7-9-10-12-16-15(17)18-14(4)13(3)11-8-6-2/h5-12,14H,1-3H2,4H3/b9-7-,11-8-,12-10+
InChIKeyCXUIIBSJGLPVMR-ORVHFSEBSA-N
MW278.44 g/mol
LogP4.96
Rot. Bonds7

About O-[(1E,3Z)-hexa-1,3,5-trienyl] [(4Z)-3-methylidenehepta-4,6-dien-2-yl]sulfanylmethanethioate

O-[(1E,3Z)-hexa-1,3,5-trienyl] [(4Z)-3-methylidenehepta-4,6-dien-2-yl]sulfanylmethanethioate (PubChem CID 142166377) has the molecular formula C15H18OS2 and a molecular weight of 278.44 g/mol. Its IUPAC name is O-[(1E,3Z)-hexa-1,3,5-trienyl] [(4Z)-3-methylidenehepta-4,6-dien-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-[(1E,3Z)-hexa-1,3,5-trienyl] [(4Z)-3-methylidenehepta-4,6-dien-2-yl]sulfanylmethanethioate
PubChem CID142166377
Molecular FormulaC15H18OS2
Molecular Weight278.44 g/mol
Exact Mass278.08
IUPAC NameO-[(1E,3Z)-hexa-1,3,5-trienyl] [(4Z)-3-methylidenehepta-4,6-dien-2-yl]sulfanylmethanethioate
SMILESC=C/C=C\C=C\OC(=S)SC(C)C(=C)/C=C\C=C
InChIInChI=1S/C15H18OS2/c1-5-7-9-10-12-16-15(17)18-14(4)13(3)11-8-6-2/h5-12,14H,1-3H2,4H3/b9-7-,11-8-,12-10+
InChIKeyCXUIIBSJGLPVMR-ORVHFSEBSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[(1E,3Z)-hexa-1,3,5-trienyl] [(4Z)-3-methylidenehepta-4,6-dien-2-yl]sulfanylmethanethioate?
The IUPAC name of O-[(1E,3Z)-hexa-1,3,5-trienyl] [(4Z)-3-methylidenehepta-4,6-dien-2-yl]sulfanylmethanethioate (CID 142166377) is O-[(1E,3Z)-hexa-1,3,5-trienyl] [(4Z)-3-methylidenehepta-4,6-dien-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-[(1E,3Z)-hexa-1,3,5-trienyl] [(4Z)-3-methylidenehepta-4,6-dien-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-[(1E,3Z)-hexa-1,3,5-trienyl] [(4Z)-3-methylidenehepta-4,6-dien-2-yl]sulfanylmethanethioate is C=C/C=C\C=C\OC(=S)SC(C)C(=C)/C=C\C=C.
What is the InChIKey of O-[(1E,3Z)-hexa-1,3,5-trienyl] [(4Z)-3-methylidenehepta-4,6-dien-2-yl]sulfanylmethanethioate?
The InChIKey is CXUIIBSJGLPVMR-ORVHFSEBSA-N. The full InChI is InChI=1S/C15H18OS2/c1-5-7-9-10-12-16-15(17)18-14(4)13(3)11-8-6-2/h5-12,14H,1-3H2,4H3/b9-7-,11-8-,12-10+.
What are the key properties of O-[(1E,3Z)-hexa-1,3,5-trienyl] [(4Z)-3-methylidenehepta-4,6-dien-2-yl]sulfanylmethanethioate?
O-[(1E,3Z)-hexa-1,3,5-trienyl] [(4Z)-3-methylidenehepta-4,6-dien-2-yl]sulfanylmethanethioate has a molecular weight of 278.44 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1E,3Z)-hexa-1,3,5-trienyl] [(4Z)-3-methylidenehepta-4,6-dien-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 142166377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).