(2E,4E)-2-methoxy-5-methylsulfanylhepta-2,4-diene

C9H16OS — CID 143911299

IUPAC(2E,4E)-2-methoxy-5-methylsulfanylhepta-2,4-diene
SMILESCC/C(=C\C=C(/C)OC)SC
InChIInChI=1S/C9H16OS/c1-5-9(11-4)7-6-8(2)10-3/h6-7H,5H2,1-4H3/b8-6+,9-7+
InChIKeyGNEASJDWBDTDMZ-CDJQDVQCSA-N
MW172.29 g/mol
LogP3.19
Rot. Bonds4

About (2E,4E)-2-methoxy-5-methylsulfanylhepta-2,4-diene

(2E,4E)-2-methoxy-5-methylsulfanylhepta-2,4-diene (PubChem CID 143911299) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is (2E,4E)-2-methoxy-5-methylsulfanylhepta-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-2-methoxy-5-methylsulfanylhepta-2,4-diene
PubChem CID143911299
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name(2E,4E)-2-methoxy-5-methylsulfanylhepta-2,4-diene
SMILESCC/C(=C\C=C(/C)OC)SC
InChIInChI=1S/C9H16OS/c1-5-9(11-4)7-6-8(2)10-3/h6-7H,5H2,1-4H3/b8-6+,9-7+
InChIKeyGNEASJDWBDTDMZ-CDJQDVQCSA-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

(4-Methoxycyclohexa-1,3-dien-1-yl)-trimethyl-lambda4-sulfane
CID 123297929
4-Methoxy-3-methylsulfanylhepta-2,4-diene
CID 123664832
(2Z,5E,7Z)-5-methoxy-9-methylidene-4H-thionine
CID 129018263
(5Z)-3-methoxy-5-propylidene-2H-thiopyran
CID 129272906
1-Methoxy-3-methylsulfanylcyclohexa-1,3-diene
CID 130240034
(E)-3-methoxy-5-methylsulfanylpent-2-ene
CID 143866458
1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene
CID 146424210
(3Z,5E)-6-methoxy-2-methylsulfanylocta-1,3,5-triene
CID 156255248
(4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene
CID 174305397

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-methoxy-5-methylsulfanylhepta-2,4-diene?
The IUPAC name of (2E,4E)-2-methoxy-5-methylsulfanylhepta-2,4-diene (CID 143911299) is (2E,4E)-2-methoxy-5-methylsulfanylhepta-2,4-diene.
What is the SMILES notation for (2E,4E)-2-methoxy-5-methylsulfanylhepta-2,4-diene?
The canonical SMILES for (2E,4E)-2-methoxy-5-methylsulfanylhepta-2,4-diene is CC/C(=C\C=C(/C)OC)SC.
What is the InChIKey of (2E,4E)-2-methoxy-5-methylsulfanylhepta-2,4-diene?
The InChIKey is GNEASJDWBDTDMZ-CDJQDVQCSA-N. The full InChI is InChI=1S/C9H16OS/c1-5-9(11-4)7-6-8(2)10-3/h6-7H,5H2,1-4H3/b8-6+,9-7+.
What are the key properties of (2E,4E)-2-methoxy-5-methylsulfanylhepta-2,4-diene?
(2E,4E)-2-methoxy-5-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 (2E,4E)-2-methoxy-5-methylsulfanylhepta-2,4-diene is sourced from PubChem (CID 143911299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).