4-methyl-3-methylsulfanylpenta-1,2,4-triene

C7H10S — CID 89172686

IUPAC4-methyl-3-methylsulfanylpenta-1,2,4-triene
SMILESC=C=C(SC)C(=C)C
InChIInChI=1S/C7H10S/c1-5-7(8-4)6(2)3/h1-2H2,3-4H3
InChIKeyQNLZLPPJVSAGDK-UHFFFAOYSA-N
MW126.22 g/mol
LogP2.59
Rot. Bonds2

About 4-methyl-3-methylsulfanylpenta-1,2,4-triene

4-methyl-3-methylsulfanylpenta-1,2,4-triene (PubChem CID 89172686) has the molecular formula C7H10S and a molecular weight of 126.22 g/mol. Its IUPAC name is 4-methyl-3-methylsulfanylpenta-1,2,4-triene.

Molecular Properties

Compound Name4-methyl-3-methylsulfanylpenta-1,2,4-triene
PubChem CID89172686
Molecular FormulaC7H10S
Molecular Weight126.22 g/mol
Exact Mass126.05
IUPAC Name4-methyl-3-methylsulfanylpenta-1,2,4-triene
SMILESC=C=C(SC)C(=C)C
InChIInChI=1S/C7H10S/c1-5-7(8-4)6(2)3/h1-2H2,3-4H3
InChIKeyQNLZLPPJVSAGDK-UHFFFAOYSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.22
LogP ≤ 52.59
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 4-methyl-3-methylsulfanylpenta-1,2,4-triene?
The IUPAC name of 4-methyl-3-methylsulfanylpenta-1,2,4-triene (CID 89172686) is 4-methyl-3-methylsulfanylpenta-1,2,4-triene.
What is the SMILES notation for 4-methyl-3-methylsulfanylpenta-1,2,4-triene?
The canonical SMILES for 4-methyl-3-methylsulfanylpenta-1,2,4-triene is C=C=C(SC)C(=C)C.
What is the InChIKey of 4-methyl-3-methylsulfanylpenta-1,2,4-triene?
The InChIKey is QNLZLPPJVSAGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10S/c1-5-7(8-4)6(2)3/h1-2H2,3-4H3.
What are the key properties of 4-methyl-3-methylsulfanylpenta-1,2,4-triene?
4-methyl-3-methylsulfanylpenta-1,2,4-triene has a molecular weight of 126.22 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfanylpenta-1,2,4-triene is sourced from PubChem (CID 89172686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).