spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene]

C9H12S2 — CID 576303

IUPACspiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene]
SMILESC1=CC2CC1CC21SCCS1
InChIInChI=1S/C9H12S2/c1-2-8-5-7(1)6-9(8)10-3-4-11-9/h1-2,7-8H,3-6H2
InChIKeyOFHRBHZTLXDVJR-UHFFFAOYSA-N
MW184.33 g/mol
LogP2.76
Rot. Bonds

About spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene]

spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] (PubChem CID 576303) has the molecular formula C9H12S2 and a molecular weight of 184.33 g/mol. Its IUPAC name is spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene].

Molecular Properties

Compound Namespiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene]
PubChem CID576303
Molecular FormulaC9H12S2
Molecular Weight184.33 g/mol
Exact Mass184.04
IUPAC Namespiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene]
SMILESC1=CC2CC1CC21SCCS1
InChIInChI=1S/C9H12S2/c1-2-8-5-7(1)6-9(8)10-3-4-11-9/h1-2,7-8H,3-6H2
InChIKeyOFHRBHZTLXDVJR-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-Difluoro-3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene
CID 20873011
5-(Butylthio)-2-norbornene
CID 129809750
(1'R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene]
CID 21668814
3,5-Dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione
CID 20873012
5-Ethylsulfanylbicyclo[2.2.1]hept-2-ene
CID 21426231
5-Methylsulfanylbicyclo[2.2.1]hept-2-ene
CID 67388504
3-Methyl-3-propan-2-ylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 121263372
2-Bicyclo[2.2.1]hept-5-enyl(trimethyl)-lambda4-sulfane
CID 126669398
3-Tert-butylsulfanyl-3-methyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 132080126
3-Methyl-3-methylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 132083076
2-Bicyclo[2.2.1]hept-5-enyl(triethyl)-lambda4-sulfane
CID 135209846
3,5-Dithiatricyclo[5.2.1.02,6]dec-8-ene
CID 135297883

Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene]?
The IUPAC name of spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] (CID 576303) is spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene].
What is the SMILES notation for spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene]?
The canonical SMILES for spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] is C1=CC2CC1CC21SCCS1.
What is the InChIKey of spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene]?
The InChIKey is OFHRBHZTLXDVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S2/c1-2-8-5-7(1)6-9(8)10-3-4-11-9/h1-2,7-8H,3-6H2.
What are the key properties of spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene]?
spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] has a molecular weight of 184.33 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] is sourced from PubChem (CID 576303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).