7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol

C16H22O2S2 — CID 71379098

IUPAC7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol
SMILESCCOC=CC(SC)=C(Sc1ccccc1)C(O)CC
InChIInChI=1S/C16H22O2S2/c1-4-14(17)16(15(19-3)11-12-18-5-2)20-13-9-7-6-8-10-13/h6-12,14,17H,4-5H2,1-3H3
InChIKeyWCKKPZCMXLSJRI-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.67
Rot. Bonds8

About 7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol

7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol (PubChem CID 71379098) has the molecular formula C16H22O2S2 and a molecular weight of 310.48 g/mol. Its IUPAC name is 7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol.

Molecular Properties

Compound Name7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol
PubChem CID71379098
Molecular FormulaC16H22O2S2
Molecular Weight310.48 g/mol
Exact Mass310.11
IUPAC Name7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol
SMILESCCOC=CC(SC)=C(Sc1ccccc1)C(O)CC
InChIInChI=1S/C16H22O2S2/c1-4-14(17)16(15(19-3)11-12-18-5-2)20-13-9-7-6-8-10-13/h6-12,14,17H,4-5H2,1-3H3
InChIKeyWCKKPZCMXLSJRI-UHFFFAOYSA-N
XLogP4.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol?
The IUPAC name of 7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol (CID 71379098) is 7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol.
What is the SMILES notation for 7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol?
The canonical SMILES for 7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol is CCOC=CC(SC)=C(Sc1ccccc1)C(O)CC.
What is the InChIKey of 7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol?
The InChIKey is WCKKPZCMXLSJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S2/c1-4-14(17)16(15(19-3)11-12-18-5-2)20-13-9-7-6-8-10-13/h6-12,14,17H,4-5H2,1-3H3.
What are the key properties of 7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol?
7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol has a molecular weight of 310.48 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol is sourced from PubChem (CID 71379098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).