4-methylcyclohexa-2,5-diene-1-thione

C7H8S — CID 129294481

IUPAC4-methylcyclohexa-2,5-diene-1-thione
SMILESCC1C=CC(=S)C=C1
InChIInChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-6H,1H3
InChIKeyXSVCULCBJZDJBV-UHFFFAOYSA-N
MW124.21 g/mol
LogP2.12
Rot. Bonds

About 4-methylcyclohexa-2,5-diene-1-thione

4-methylcyclohexa-2,5-diene-1-thione (PubChem CID 129294481) has the molecular formula C7H8S and a molecular weight of 124.21 g/mol. Its IUPAC name is 4-methylcyclohexa-2,5-diene-1-thione.

Molecular Properties

Compound Name4-methylcyclohexa-2,5-diene-1-thione
PubChem CID129294481
Molecular FormulaC7H8S
Molecular Weight124.21 g/mol
Exact Mass124.03
IUPAC Name4-methylcyclohexa-2,5-diene-1-thione
SMILESCC1C=CC(=S)C=C1
InChIInChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-6H,1H3
InChIKeyXSVCULCBJZDJBV-UHFFFAOYSA-N
XLogP2.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 52.12
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 4-methylcyclohexa-2,5-diene-1-thione?
The IUPAC name of 4-methylcyclohexa-2,5-diene-1-thione (CID 129294481) is 4-methylcyclohexa-2,5-diene-1-thione.
What is the SMILES notation for 4-methylcyclohexa-2,5-diene-1-thione?
The canonical SMILES for 4-methylcyclohexa-2,5-diene-1-thione is CC1C=CC(=S)C=C1.
What is the InChIKey of 4-methylcyclohexa-2,5-diene-1-thione?
The InChIKey is XSVCULCBJZDJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-6H,1H3.
What are the key properties of 4-methylcyclohexa-2,5-diene-1-thione?
4-methylcyclohexa-2,5-diene-1-thione has a molecular weight of 124.21 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohexa-2,5-diene-1-thione is sourced from PubChem (CID 129294481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).