4-methyl-2,5-dimethylidenecyclohexane-1-thiol

C9H14S — CID 123665007

IUPAC4-methyl-2,5-dimethylidenecyclohexane-1-thiol
SMILESC=C1CC(S)C(=C)CC1C
InChIInChI=1S/C9H14S/c1-6-4-8(3)9(10)5-7(6)2/h6,9-10H,2-5H2,1H3
InChIKeyQZNBMALMOSTBIT-UHFFFAOYSA-N
MW154.28 g/mol
LogP2.83
Rot. Bonds

About 4-methyl-2,5-dimethylidenecyclohexane-1-thiol

4-methyl-2,5-dimethylidenecyclohexane-1-thiol (PubChem CID 123665007) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 4-methyl-2,5-dimethylidenecyclohexane-1-thiol.

Molecular Properties

Compound Name4-methyl-2,5-dimethylidenecyclohexane-1-thiol
PubChem CID123665007
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name4-methyl-2,5-dimethylidenecyclohexane-1-thiol
SMILESC=C1CC(S)C(=C)CC1C
InChIInChI=1S/C9H14S/c1-6-4-8(3)9(10)5-7(6)2/h6,9-10H,2-5H2,1H3
InChIKeyQZNBMALMOSTBIT-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methylenecyclohexyl)butane-1-thiol
CID 11217648
(2-Methylidenecyclohexyl)methanethiol
CID 15633292
1-Cyclohexyl-3-methyl-3-butene-1-thiol
CID 24973560
2,4-Dimethylhex-1-ene-1-thiol
CID 59877406
1-Cyclohexylethene-1,2-dithiol
CID 72542979
4-Ethenylcyclohexane-1-thiol
CID 89197904
1-(2-Methylidenecyclohexyl)ethane-1,2-dithiol
CID 90723965
3-(2-Methyl-3-methylidenecyclopropyl)propane-1-thiol
CID 123199267
1-(4-Methylidenecyclohexyl)ethanethiol
CID 123606657
(2S)-4-methyl-2-(2-methylpropyl)pent-4-ene-1-thiol
CID 132024311
[(E)-1-methylsulfanylprop-1-en-2-yl]cyclohexane
CID 134218389
1-deuterio-1-[(E)-1-methylsulfanylprop-1-en-2-yl]cyclohexane
CID 141638765

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,5-dimethylidenecyclohexane-1-thiol?
The IUPAC name of 4-methyl-2,5-dimethylidenecyclohexane-1-thiol (CID 123665007) is 4-methyl-2,5-dimethylidenecyclohexane-1-thiol.
What is the SMILES notation for 4-methyl-2,5-dimethylidenecyclohexane-1-thiol?
The canonical SMILES for 4-methyl-2,5-dimethylidenecyclohexane-1-thiol is C=C1CC(S)C(=C)CC1C.
What is the InChIKey of 4-methyl-2,5-dimethylidenecyclohexane-1-thiol?
The InChIKey is QZNBMALMOSTBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-6-4-8(3)9(10)5-7(6)2/h6,9-10H,2-5H2,1H3.
What are the key properties of 4-methyl-2,5-dimethylidenecyclohexane-1-thiol?
4-methyl-2,5-dimethylidenecyclohexane-1-thiol has a molecular weight of 154.28 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,5-dimethylidenecyclohexane-1-thiol is sourced from PubChem (CID 123665007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).