3-(disulfanyl)cyclohepta-1,3,5-triene

C7H8S2 — CID 123978767

IUPAC3-(disulfanyl)cyclohepta-1,3,5-triene
SMILESSSC1=CC=CCC=C1
InChIInChI=1S/C7H8S2/c8-9-7-5-3-1-2-4-6-7/h1,3-6,8H,2H2
InChIKeyDRGXVXPMIRUUQP-UHFFFAOYSA-N
MW156.27 g/mol
LogP2.96
Rot. Bonds1

About 3-(disulfanyl)cyclohepta-1,3,5-triene

3-(disulfanyl)cyclohepta-1,3,5-triene (PubChem CID 123978767) has the molecular formula C7H8S2 and a molecular weight of 156.27 g/mol. Its IUPAC name is 3-(disulfanyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-(disulfanyl)cyclohepta-1,3,5-triene
PubChem CID123978767
Molecular FormulaC7H8S2
Molecular Weight156.27 g/mol
Exact Mass156.01
IUPAC Name3-(disulfanyl)cyclohepta-1,3,5-triene
SMILESSSC1=CC=CCC=C1
InChIInChI=1S/C7H8S2/c8-9-7-5-3-1-2-4-6-7/h1,3-6,8H,2H2
InChIKeyDRGXVXPMIRUUQP-UHFFFAOYSA-N
XLogP2.96
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol
CID 143686161
4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol;propane
CID 143686160
3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene
CID 145307616
cyclohepta-1,3,6-trien-1-amine
CID 141371533
ethane;ethene;3-methylcyclohepta-1,3,5-triene
CID 144635732
4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine
CID 142854304
cyclohepta-1,3,6-triene-1-carboxamide
CID 53421645
2-cyclohepta-1,3,6-trien-1-ylethanol
CID 142952915
cyclopenta-1,3-diene
CID 159248657
3-(2-phenylpropan-2-yl)cyclohepta-1,3,5-triene
CID 91047474
3-isocyanatocyclohepta-1,3,5-triene
CID 89166318
bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene
CID 71437852

Frequently Asked Questions

What is the IUPAC name of 3-(disulfanyl)cyclohepta-1,3,5-triene?
The IUPAC name of 3-(disulfanyl)cyclohepta-1,3,5-triene (CID 123978767) is 3-(disulfanyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 3-(disulfanyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 3-(disulfanyl)cyclohepta-1,3,5-triene is SSC1=CC=CCC=C1.
What is the InChIKey of 3-(disulfanyl)cyclohepta-1,3,5-triene?
The InChIKey is DRGXVXPMIRUUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S2/c8-9-7-5-3-1-2-4-6-7/h1,3-6,8H,2H2.
What are the key properties of 3-(disulfanyl)cyclohepta-1,3,5-triene?
3-(disulfanyl)cyclohepta-1,3,5-triene has a molecular weight of 156.27 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(disulfanyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 123978767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).