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

C8H10S — CID 123689242

IUPAC5-methylcyclohepta-2,4-diene-1-thione
SMILESCC1=CC=CC(=S)CC1
InChIInChI=1S/C8H10S/c1-7-3-2-4-8(9)6-5-7/h2-4H,5-6H2,1H3
InChIKeyNZPOTKRADAYBAX-UHFFFAOYSA-N
MW138.23 g/mol
LogP2.65
Rot. Bonds

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

5-methylcyclohepta-2,4-diene-1-thione (PubChem CID 123689242) has the molecular formula C8H10S and a molecular weight of 138.23 g/mol. Its IUPAC name is 5-methylcyclohepta-2,4-diene-1-thione.

Molecular Properties

Compound Name5-methylcyclohepta-2,4-diene-1-thione
PubChem CID123689242
Molecular FormulaC8H10S
Molecular Weight138.23 g/mol
Exact Mass138.05
IUPAC Name5-methylcyclohepta-2,4-diene-1-thione
SMILESCC1=CC=CC(=S)CC1
InChIInChI=1S/C8H10S/c1-7-3-2-4-8(9)6-5-7/h2-4H,5-6H2,1H3
InChIKeyNZPOTKRADAYBAX-UHFFFAOYSA-N
XLogP2.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 52.65
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 5-methylcyclohepta-2,4-diene-1-thione?
The IUPAC name of 5-methylcyclohepta-2,4-diene-1-thione (CID 123689242) is 5-methylcyclohepta-2,4-diene-1-thione.
What is the SMILES notation for 5-methylcyclohepta-2,4-diene-1-thione?
The canonical SMILES for 5-methylcyclohepta-2,4-diene-1-thione is CC1=CC=CC(=S)CC1.
What is the InChIKey of 5-methylcyclohepta-2,4-diene-1-thione?
The InChIKey is NZPOTKRADAYBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S/c1-7-3-2-4-8(9)6-5-7/h2-4H,5-6H2,1H3.
What are the key properties of 5-methylcyclohepta-2,4-diene-1-thione?
5-methylcyclohepta-2,4-diene-1-thione has a molecular weight of 138.23 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylcyclohepta-2,4-diene-1-thione is sourced from PubChem (CID 123689242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).