2,5-dimethyl-4-methylidenecyclohexane-1-thione

C9H14S — CID 129157613

IUPAC2,5-dimethyl-4-methylidenecyclohexane-1-thione
SMILESC=C1CC(C)C(=S)CC1C
InChIInChI=1S/C9H14S/c1-6-4-8(3)9(10)5-7(6)2/h7-8H,1,4-5H2,2-3H3
InChIKeyQEONEGDDQXEWDL-UHFFFAOYSA-N
MW154.28 g/mol
LogP2.98
Rot. Bonds

About 2,5-dimethyl-4-methylidenecyclohexane-1-thione

2,5-dimethyl-4-methylidenecyclohexane-1-thione (PubChem CID 129157613) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 2,5-dimethyl-4-methylidenecyclohexane-1-thione.

Molecular Properties

Compound Name2,5-dimethyl-4-methylidenecyclohexane-1-thione
PubChem CID129157613
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name2,5-dimethyl-4-methylidenecyclohexane-1-thione
SMILESC=C1CC(C)C(=S)CC1C
InChIInChI=1S/C9H14S/c1-6-4-8(3)9(10)5-7(6)2/h7-8H,1,4-5H2,2-3H3
InChIKeyQEONEGDDQXEWDL-UHFFFAOYSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,4-Dimethyl-2-methylenecyclohexane
CID 549092
cis-1,4-Dimethyl-2-methylenecyclohexane
CID 22213860
cis-(1R,4S)-1,4-dimethyl-2-methylidenecyclohexane
CID 91694386
trans-(1R,4R)-1,4-dimethyl-2-methylidenecyclohexane
CID 13739990
1,4-Dimethyl-2,5-dimethylidenecyclohexane
CID 91157493
2,5-Dimethylhept-1-ene-3-thione
CID 123172040
2,5,6-Trimethylhept-6-ene-3-thione
CID 138698395
2,5-Dimethyl-1,3-dimethylidenecyclohexane
CID 140827340
Ethane;5-methyl-2-methylidenecyclohexane-1-thione
CID 141802422
3-Cyclohexyl-4-methylpent-4-ene-2-thione
CID 141997384
1,4-Dimethyl-2-methylidenecyclohexane;ethane
CID 142053618
1-Methyl-4-methylidenecyclohexane-1-thiol
CID 142902741

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-methylidenecyclohexane-1-thione?
The IUPAC name of 2,5-dimethyl-4-methylidenecyclohexane-1-thione (CID 129157613) is 2,5-dimethyl-4-methylidenecyclohexane-1-thione.
What is the SMILES notation for 2,5-dimethyl-4-methylidenecyclohexane-1-thione?
The canonical SMILES for 2,5-dimethyl-4-methylidenecyclohexane-1-thione is C=C1CC(C)C(=S)CC1C.
What is the InChIKey of 2,5-dimethyl-4-methylidenecyclohexane-1-thione?
The InChIKey is QEONEGDDQXEWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-6-4-8(3)9(10)5-7(6)2/h7-8H,1,4-5H2,2-3H3.
What are the key properties of 2,5-dimethyl-4-methylidenecyclohexane-1-thione?
2,5-dimethyl-4-methylidenecyclohexane-1-thione has a molecular weight of 154.28 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-methylidenecyclohexane-1-thione is sourced from PubChem (CID 129157613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).