4-methoxy-3-methylsulfanylhepta-2,4-diene

C9H16OS — CID 123664832

IUPAC4-methoxy-3-methylsulfanylhepta-2,4-diene
SMILESCC=C(SC)C(=CCC)OC
InChIInChI=1S/C9H16OS/c1-5-7-8(10-3)9(6-2)11-4/h6-7H,5H2,1-4H3
InChIKeyLIHSIDABOHCSGW-UHFFFAOYSA-N
MW172.29 g/mol
LogP3.19
Rot. Bonds4

About 4-methoxy-3-methylsulfanylhepta-2,4-diene

4-methoxy-3-methylsulfanylhepta-2,4-diene (PubChem CID 123664832) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 4-methoxy-3-methylsulfanylhepta-2,4-diene.

Molecular Properties

Compound Name4-methoxy-3-methylsulfanylhepta-2,4-diene
PubChem CID123664832
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name4-methoxy-3-methylsulfanylhepta-2,4-diene
SMILESCC=C(SC)C(=CCC)OC
InChIInChI=1S/C9H16OS/c1-5-7-8(10-3)9(6-2)11-4/h6-7H,5H2,1-4H3
InChIKeyLIHSIDABOHCSGW-UHFFFAOYSA-N
XLogP3.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxy-1-methylsulfanylcyclohexa-1,3-diene
CID 19365556
2-Methoxy-7-methylsulfanylcyclohepta-1,3,5-triene
CID 123885227
5,6-Dihydro-1,3-benzoxathiole;ethane;propane
CID 142117399
(4E,5E)-4,5-di(ethylidene)-1,3-oxathiolane;ethane
CID 143817231
(3Z,5E)-6-methoxy-2-methylsulfanylocta-1,3,5-triene
CID 156255248
4,5-dimethoxy-2-methyl-2H-thiopyran
CID 163842478
(3Z,5E)-5-methoxy-2-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 166777674
(2R)-6-butylsulfanyl-2-methyl-2H-pyran
CID 175799438
2,6-dimethyl-4-methylsulfanyl-2H-pyran
CID 411900
(2E,4E)-2-methoxy-5-methylsulfanylhepta-2,4-diene
CID 143911299
(3Z)-2-[(Z)-4-methylsulfanylpent-3-en-2-yl]oxyhexa-1,3,5-triene
CID 145670382

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methylsulfanylhepta-2,4-diene?
The IUPAC name of 4-methoxy-3-methylsulfanylhepta-2,4-diene (CID 123664832) is 4-methoxy-3-methylsulfanylhepta-2,4-diene.
What is the SMILES notation for 4-methoxy-3-methylsulfanylhepta-2,4-diene?
The canonical SMILES for 4-methoxy-3-methylsulfanylhepta-2,4-diene is CC=C(SC)C(=CCC)OC.
What is the InChIKey of 4-methoxy-3-methylsulfanylhepta-2,4-diene?
The InChIKey is LIHSIDABOHCSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-5-7-8(10-3)9(6-2)11-4/h6-7H,5H2,1-4H3.
What are the key properties of 4-methoxy-3-methylsulfanylhepta-2,4-diene?
4-methoxy-3-methylsulfanylhepta-2,4-diene has a molecular weight of 172.29 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methylsulfanylhepta-2,4-diene is sourced from PubChem (CID 123664832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).