4-methylidene-5-(methylsulfanylmethyl)cyclohexene

C9H14S — CID 548446

IUPAC4-methylidene-5-(methylsulfanylmethyl)cyclohexene
SMILESC=C1CC=CCC1CSC
InChIInChI=1S/C9H14S/c1-8-5-3-4-6-9(8)7-10-2/h3-4,9H,1,5-7H2,2H3
InChIKeyZIZHGXKLHSOAAF-UHFFFAOYSA-N
MW154.28 g/mol
LogP2.87
Rot. Bonds2

About 4-methylidene-5-(methylsulfanylmethyl)cyclohexene

4-methylidene-5-(methylsulfanylmethyl)cyclohexene (PubChem CID 548446) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 4-methylidene-5-(methylsulfanylmethyl)cyclohexene.

Molecular Properties

Compound Name4-methylidene-5-(methylsulfanylmethyl)cyclohexene
PubChem CID548446
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name4-methylidene-5-(methylsulfanylmethyl)cyclohexene
SMILESC=C1CC=CCC1CSC
InChIInChI=1S/C9H14S/c1-8-5-3-4-6-9(8)7-10-2/h3-4,9H,1,5-7H2,2H3
InChIKeyZIZHGXKLHSOAAF-UHFFFAOYSA-N
XLogP2.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-5-(methylsulfanylmethyl)cyclohexene?
The IUPAC name of 4-methylidene-5-(methylsulfanylmethyl)cyclohexene (CID 548446) is 4-methylidene-5-(methylsulfanylmethyl)cyclohexene.
What is the SMILES notation for 4-methylidene-5-(methylsulfanylmethyl)cyclohexene?
The canonical SMILES for 4-methylidene-5-(methylsulfanylmethyl)cyclohexene is C=C1CC=CCC1CSC.
What is the InChIKey of 4-methylidene-5-(methylsulfanylmethyl)cyclohexene?
The InChIKey is ZIZHGXKLHSOAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-8-5-3-4-6-9(8)7-10-2/h3-4,9H,1,5-7H2,2H3.
What are the key properties of 4-methylidene-5-(methylsulfanylmethyl)cyclohexene?
4-methylidene-5-(methylsulfanylmethyl)cyclohexene has a molecular weight of 154.28 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-5-(methylsulfanylmethyl)cyclohexene is sourced from PubChem (CID 548446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).