4-sulfanylcyclohepta-2,6-diene-1-thione

C7H8S2 — CID 123410312

IUPAC4-sulfanylcyclohepta-2,6-diene-1-thione
SMILESS=C1C=CCC(S)C=C1
InChIInChI=1S/C7H8S2/c8-6-2-1-3-7(9)5-4-6/h1-2,4-5,7,9H,3H2
InChIKeyRSWQSADZTHXODN-UHFFFAOYSA-N
MW156.27 g/mol
LogP2.17
Rot. Bonds

About 4-sulfanylcyclohepta-2,6-diene-1-thione

4-sulfanylcyclohepta-2,6-diene-1-thione (PubChem CID 123410312) has the molecular formula C7H8S2 and a molecular weight of 156.27 g/mol. Its IUPAC name is 4-sulfanylcyclohepta-2,6-diene-1-thione.

Molecular Properties

Compound Name4-sulfanylcyclohepta-2,6-diene-1-thione
PubChem CID123410312
Molecular FormulaC7H8S2
Molecular Weight156.27 g/mol
Exact Mass156.01
IUPAC Name4-sulfanylcyclohepta-2,6-diene-1-thione
SMILESS=C1C=CCC(S)C=C1
InChIInChI=1S/C7H8S2/c8-6-2-1-3-7(9)5-4-6/h1-2,4-5,7,9H,3H2
InChIKeyRSWQSADZTHXODN-UHFFFAOYSA-N
XLogP2.17
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-sulfanylcyclohepta-2,6-diene-1-thione?
The IUPAC name of 4-sulfanylcyclohepta-2,6-diene-1-thione (CID 123410312) is 4-sulfanylcyclohepta-2,6-diene-1-thione.
What is the SMILES notation for 4-sulfanylcyclohepta-2,6-diene-1-thione?
The canonical SMILES for 4-sulfanylcyclohepta-2,6-diene-1-thione is S=C1C=CCC(S)C=C1.
What is the InChIKey of 4-sulfanylcyclohepta-2,6-diene-1-thione?
The InChIKey is RSWQSADZTHXODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S2/c8-6-2-1-3-7(9)5-4-6/h1-2,4-5,7,9H,3H2.
What are the key properties of 4-sulfanylcyclohepta-2,6-diene-1-thione?
4-sulfanylcyclohepta-2,6-diene-1-thione has a molecular weight of 156.27 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylcyclohepta-2,6-diene-1-thione is sourced from PubChem (CID 123410312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).