2-bicyclo[2.2.1]hept-5-enyl-dichloro-methyl-λ4-sulfane

C8H12Cl2S — CID 146276304

IUPAC2-bicyclo[2.2.1]hept-5-enyl-dichloro-methyl-λ4-sulfane
SMILESCS(Cl)(Cl)C1CC2C=CC1C2
InChIInChI=1S/C8H12Cl2S/c1-11(9,10)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyPJUOOUNRQNFBDK-UHFFFAOYSA-N
MW211.16 g/mol
LogP3.69
Rot. Bonds1

About 2-bicyclo[2.2.1]hept-5-enyl-dichloro-methyl-λ4-sulfane

2-bicyclo[2.2.1]hept-5-enyl-dichloro-methyl-λ4-sulfane (PubChem CID 146276304) has the molecular formula C8H12Cl2S and a molecular weight of 211.16 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl-dichloro-methyl-λ4-sulfane.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl-dichloro-methyl-λ4-sulfane
PubChem CID146276304
Molecular FormulaC8H12Cl2S
Molecular Weight211.16 g/mol
Exact Mass210.00
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl-dichloro-methyl-λ4-sulfane
SMILESCS(Cl)(Cl)C1CC2C=CC1C2
InChIInChI=1S/C8H12Cl2S/c1-11(9,10)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyPJUOOUNRQNFBDK-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl-dichloro-methyl-λ4-sulfane?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl-dichloro-methyl-λ4-sulfane (CID 146276304) is 2-bicyclo[2.2.1]hept-5-enyl-dichloro-methyl-λ4-sulfane.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl-dichloro-methyl-λ4-sulfane?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl-dichloro-methyl-λ4-sulfane is CS(Cl)(Cl)C1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl-dichloro-methyl-λ4-sulfane?
The InChIKey is PJUOOUNRQNFBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2S/c1-11(9,10)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl-dichloro-methyl-λ4-sulfane?
2-bicyclo[2.2.1]hept-5-enyl-dichloro-methyl-λ4-sulfane has a molecular weight of 211.16 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enyl-dichloro-methyl-λ4-sulfane is sourced from PubChem (CID 146276304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).