(2E,4Z)-3-methylsulfanylhepta-2,4-diene

C8H14S — CID 89098907

IUPAC(2E,4Z)-3-methylsulfanylhepta-2,4-diene
SMILESC/C=C(\C=C/CC)SC
InChIInChI=1S/C8H14S/c1-4-6-7-8(5-2)9-3/h5-7H,4H2,1-3H3/b7-6-,8-5+
InChIKeyIBBBZXNJJURRMH-WNXMRAAYSA-N
MW142.27 g/mol
LogP3.22
Rot. Bonds3

About (2E,4Z)-3-methylsulfanylhepta-2,4-diene

(2E,4Z)-3-methylsulfanylhepta-2,4-diene (PubChem CID 89098907) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is (2E,4Z)-3-methylsulfanylhepta-2,4-diene.

Molecular Properties

Compound Name(2E,4Z)-3-methylsulfanylhepta-2,4-diene
PubChem CID89098907
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name(2E,4Z)-3-methylsulfanylhepta-2,4-diene
SMILESC/C=C(\C=C/CC)SC
InChIInChI=1S/C8H14S/c1-4-6-7-8(5-2)9-3/h5-7H,4H2,1-3H3/b7-6-,8-5+
InChIKeyIBBBZXNJJURRMH-WNXMRAAYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-methylsulfanylhepta-2,4-diene?
The IUPAC name of (2E,4Z)-3-methylsulfanylhepta-2,4-diene (CID 89098907) is (2E,4Z)-3-methylsulfanylhepta-2,4-diene.
What is the SMILES notation for (2E,4Z)-3-methylsulfanylhepta-2,4-diene?
The canonical SMILES for (2E,4Z)-3-methylsulfanylhepta-2,4-diene is C/C=C(\C=C/CC)SC.
What is the InChIKey of (2E,4Z)-3-methylsulfanylhepta-2,4-diene?
The InChIKey is IBBBZXNJJURRMH-WNXMRAAYSA-N. The full InChI is InChI=1S/C8H14S/c1-4-6-7-8(5-2)9-3/h5-7H,4H2,1-3H3/b7-6-,8-5+.
What are the key properties of (2E,4Z)-3-methylsulfanylhepta-2,4-diene?
(2E,4Z)-3-methylsulfanylhepta-2,4-diene has a molecular weight of 142.27 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-methylsulfanylhepta-2,4-diene is sourced from PubChem (CID 89098907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).