(3E,5E)-6-methoxyhepta-3,5-diene-3-thiol

C8H14OS — CID 143298078

IUPAC(3E,5E)-6-methoxyhepta-3,5-diene-3-thiol
SMILESCC/C(S)=C\C=C(/C)OC
InChIInChI=1S/C8H14OS/c1-4-8(10)6-5-7(2)9-3/h5-6,10H,4H2,1-3H3/b7-5+,8-6+
InChIKeyNZDNUXICFRUDST-KQQUZDAGSA-N
MW158.27 g/mol
LogP2.76
Rot. Bonds3

About (3E,5E)-6-methoxyhepta-3,5-diene-3-thiol

(3E,5E)-6-methoxyhepta-3,5-diene-3-thiol (PubChem CID 143298078) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is (3E,5E)-6-methoxyhepta-3,5-diene-3-thiol.

Molecular Properties

Compound Name(3E,5E)-6-methoxyhepta-3,5-diene-3-thiol
PubChem CID143298078
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name(3E,5E)-6-methoxyhepta-3,5-diene-3-thiol
SMILESCC/C(S)=C\C=C(/C)OC
InChIInChI=1S/C8H14OS/c1-4-8(10)6-5-7(2)9-3/h5-6,10H,4H2,1-3H3/b7-5+,8-6+
InChIKeyNZDNUXICFRUDST-KQQUZDAGSA-N
XLogP2.76
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-methoxyhepta-3,5-diene-3-thiol?
The IUPAC name of (3E,5E)-6-methoxyhepta-3,5-diene-3-thiol (CID 143298078) is (3E,5E)-6-methoxyhepta-3,5-diene-3-thiol.
What is the SMILES notation for (3E,5E)-6-methoxyhepta-3,5-diene-3-thiol?
The canonical SMILES for (3E,5E)-6-methoxyhepta-3,5-diene-3-thiol is CC/C(S)=C\C=C(/C)OC.
What is the InChIKey of (3E,5E)-6-methoxyhepta-3,5-diene-3-thiol?
The InChIKey is NZDNUXICFRUDST-KQQUZDAGSA-N. The full InChI is InChI=1S/C8H14OS/c1-4-8(10)6-5-7(2)9-3/h5-6,10H,4H2,1-3H3/b7-5+,8-6+.
What are the key properties of (3E,5E)-6-methoxyhepta-3,5-diene-3-thiol?
(3E,5E)-6-methoxyhepta-3,5-diene-3-thiol has a molecular weight of 158.27 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-methoxyhepta-3,5-diene-3-thiol is sourced from PubChem (CID 143298078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).