(2E,4E)-5-methoxyhepta-2,4-diene-2-thiol

C8H14OS — CID 143901449

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

About (2E,4E)-5-methoxyhepta-2,4-diene-2-thiol

(2E,4E)-5-methoxyhepta-2,4-diene-2-thiol (PubChem CID 143901449) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is (2E,4E)-5-methoxyhepta-2,4-diene-2-thiol.

Molecular Properties

Compound Name(2E,4E)-5-methoxyhepta-2,4-diene-2-thiol
PubChem CID143901449
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name(2E,4E)-5-methoxyhepta-2,4-diene-2-thiol
SMILESCC/C(=C\C=C(/C)S)OC
InChIInChI=1S/C8H14OS/c1-4-8(9-3)6-5-7(2)10/h5-6,10H,4H2,1-3H3/b7-5+,8-6+
InChIKeyUTINXSZIXTWAJG-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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Related Compounds

(4E)-3,5-dimethoxy-2-methylhepta-2,4-diene
CID 142272452
(E)-3-methoxy-N-(3-methylbut-1-en-2-yl)pent-2-en-1-imine
CID 89313377
3-hydroxy-5-[(1E,3E,5E)-6-methoxy-3-methylocta-1,3,5-trienyl]benzaldehyde
CID 142856403
(Z)-3-methoxy-5,6-dimethylhept-3-ene
CID 143080239
(2Z,4E,6E)-5,7-dimethoxynona-2,4,6-triene
CID 143436311
(3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol
CID 166942881
(E)-N-ethyl-5-methoxyhept-4-en-3-imine
CID 176925896
4-amino-N-[(3E,5E)-6-methoxy-3-methylocta-3,5-dienyl]benzamide;ethane
CID 142272376
(Z)-1-ethylsulfanyl-2-methoxybut-2-ene
CID 23261294
(Z)-1,1,1-trifluoro-4-methoxyhex-3-en-2-one
CID 15475218
(3E)-4-methoxy-N-propylhexa-1,3-dien-2-amine
CID 134333960
diethyl(pent-2-en-3-yloxy)borane
CID 54379197

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-methoxyhepta-2,4-diene-2-thiol?
The IUPAC name of (2E,4E)-5-methoxyhepta-2,4-diene-2-thiol (CID 143901449) is (2E,4E)-5-methoxyhepta-2,4-diene-2-thiol.
What is the SMILES notation for (2E,4E)-5-methoxyhepta-2,4-diene-2-thiol?
The canonical SMILES for (2E,4E)-5-methoxyhepta-2,4-diene-2-thiol is CC/C(=C\C=C(/C)S)OC.
What is the InChIKey of (2E,4E)-5-methoxyhepta-2,4-diene-2-thiol?
The InChIKey is UTINXSZIXTWAJG-KQQUZDAGSA-N. The full InChI is InChI=1S/C8H14OS/c1-4-8(9-3)6-5-7(2)10/h5-6,10H,4H2,1-3H3/b7-5+,8-6+.
What are the key properties of (2E,4E)-5-methoxyhepta-2,4-diene-2-thiol?
(2E,4E)-5-methoxyhepta-2,4-diene-2-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 (2E,4E)-5-methoxyhepta-2,4-diene-2-thiol is sourced from PubChem (CID 143901449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).