5-methyl-2-methylsulfanylhepta-2,4-diene

C9H16S — CID 123877694

IUPAC5-methyl-2-methylsulfanylhepta-2,4-diene
SMILESCCC(C)=CC=C(C)SC
InChIInChI=1S/C9H16S/c1-5-8(2)6-7-9(3)10-4/h6-7H,5H2,1-4H3
InChIKeyMOKGCKVRTJAXIB-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.61
Rot. Bonds3

About 5-methyl-2-methylsulfanylhepta-2,4-diene

5-methyl-2-methylsulfanylhepta-2,4-diene (PubChem CID 123877694) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 5-methyl-2-methylsulfanylhepta-2,4-diene.

Molecular Properties

Compound Name5-methyl-2-methylsulfanylhepta-2,4-diene
PubChem CID123877694
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name5-methyl-2-methylsulfanylhepta-2,4-diene
SMILESCCC(C)=CC=C(C)SC
InChIInChI=1S/C9H16S/c1-5-8(2)6-7-9(3)10-4/h6-7H,5H2,1-4H3
InChIKeyMOKGCKVRTJAXIB-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.61
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 5-methyl-2-methylsulfanylhepta-2,4-diene?
The IUPAC name of 5-methyl-2-methylsulfanylhepta-2,4-diene (CID 123877694) is 5-methyl-2-methylsulfanylhepta-2,4-diene.
What is the SMILES notation for 5-methyl-2-methylsulfanylhepta-2,4-diene?
The canonical SMILES for 5-methyl-2-methylsulfanylhepta-2,4-diene is CCC(C)=CC=C(C)SC.
What is the InChIKey of 5-methyl-2-methylsulfanylhepta-2,4-diene?
The InChIKey is MOKGCKVRTJAXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-5-8(2)6-7-9(3)10-4/h6-7H,5H2,1-4H3.
What are the key properties of 5-methyl-2-methylsulfanylhepta-2,4-diene?
5-methyl-2-methylsulfanylhepta-2,4-diene has a molecular weight of 156.29 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-methylsulfanylhepta-2,4-diene is sourced from PubChem (CID 123877694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).