3-methylcyclopent-2-ene-1-thione

C6H8S — CID 14252428

IUPAC3-methylcyclopent-2-ene-1-thione
SMILESCC1=CC(=S)CC1
InChIInChI=1S/C6H8S/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
InChIKeyJBWUENDATZQNBX-UHFFFAOYSA-N
MW112.20 g/mol
LogP2.10
Rot. Bonds

About 3-methylcyclopent-2-ene-1-thione

3-methylcyclopent-2-ene-1-thione (PubChem CID 14252428) has the molecular formula C6H8S and a molecular weight of 112.20 g/mol. Its IUPAC name is 3-methylcyclopent-2-ene-1-thione.

Molecular Properties

Compound Name3-methylcyclopent-2-ene-1-thione
PubChem CID14252428
Molecular FormulaC6H8S
Molecular Weight112.20 g/mol
Exact Mass112.03
IUPAC Name3-methylcyclopent-2-ene-1-thione
SMILESCC1=CC(=S)CC1
InChIInChI=1S/C6H8S/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
InChIKeyJBWUENDATZQNBX-UHFFFAOYSA-N
XLogP2.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 52.10
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-methylcyclopent-2-ene-1-thione?
The IUPAC name of 3-methylcyclopent-2-ene-1-thione (CID 14252428) is 3-methylcyclopent-2-ene-1-thione.
What is the SMILES notation for 3-methylcyclopent-2-ene-1-thione?
The canonical SMILES for 3-methylcyclopent-2-ene-1-thione is CC1=CC(=S)CC1.
What is the InChIKey of 3-methylcyclopent-2-ene-1-thione?
The InChIKey is JBWUENDATZQNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8S/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3.
What are the key properties of 3-methylcyclopent-2-ene-1-thione?
3-methylcyclopent-2-ene-1-thione has a molecular weight of 112.20 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclopent-2-ene-1-thione is sourced from PubChem (CID 14252428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).