3,4,4-trimethylcyclopent-2-ene-1-thione

C8H12S — CID 71436821

IUPAC3,4,4-trimethylcyclopent-2-ene-1-thione
SMILESCC1=CC(=S)CC1(C)C
InChIInChI=1S/C8H12S/c1-6-4-7(9)5-8(6,2)3/h4H,5H2,1-3H3
InChIKeyOAWXBHWIHWIZIY-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.73
Rot. Bonds

About 3,4,4-trimethylcyclopent-2-ene-1-thione

3,4,4-trimethylcyclopent-2-ene-1-thione (PubChem CID 71436821) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 3,4,4-trimethylcyclopent-2-ene-1-thione.

Molecular Properties

Compound Name3,4,4-trimethylcyclopent-2-ene-1-thione
PubChem CID71436821
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name3,4,4-trimethylcyclopent-2-ene-1-thione
SMILESCC1=CC(=S)CC1(C)C
InChIInChI=1S/C8H12S/c1-6-4-7(9)5-8(6,2)3/h4H,5H2,1-3H3
InChIKeyOAWXBHWIHWIZIY-UHFFFAOYSA-N
XLogP2.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethylcyclopent-2-ene-1-thione?
The IUPAC name of 3,4,4-trimethylcyclopent-2-ene-1-thione (CID 71436821) is 3,4,4-trimethylcyclopent-2-ene-1-thione.
What is the SMILES notation for 3,4,4-trimethylcyclopent-2-ene-1-thione?
The canonical SMILES for 3,4,4-trimethylcyclopent-2-ene-1-thione is CC1=CC(=S)CC1(C)C.
What is the InChIKey of 3,4,4-trimethylcyclopent-2-ene-1-thione?
The InChIKey is OAWXBHWIHWIZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c1-6-4-7(9)5-8(6,2)3/h4H,5H2,1-3H3.
What are the key properties of 3,4,4-trimethylcyclopent-2-ene-1-thione?
3,4,4-trimethylcyclopent-2-ene-1-thione has a molecular weight of 140.25 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethylcyclopent-2-ene-1-thione is sourced from PubChem (CID 71436821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).