2-bicyclo[2.2.1]hept-5-enyl-dimethyl-propan-2-yl-λ4-sulfane

C12H22S — CID 156571532

IUPAC2-bicyclo[2.2.1]hept-5-enyl-dimethyl-propan-2-yl-λ4-sulfane
SMILESCC(C)S(C)(C)C1CC2C=CC1C2
InChIInChI=1S/C12H22S/c1-9(2)13(3,4)12-8-10-5-6-11(12)7-10/h5-6,9-12H,7-8H2,1-4H3
InChIKeyRJNMWVUCZVJHJN-UHFFFAOYSA-N
MW198.38 g/mol
LogP3.42
Rot. Bonds2

About 2-bicyclo[2.2.1]hept-5-enyl-dimethyl-propan-2-yl-λ4-sulfane

2-bicyclo[2.2.1]hept-5-enyl-dimethyl-propan-2-yl-λ4-sulfane (PubChem CID 156571532) has the molecular formula C12H22S and a molecular weight of 198.38 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl-dimethyl-propan-2-yl-λ4-sulfane.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl-dimethyl-propan-2-yl-λ4-sulfane
PubChem CID156571532
Molecular FormulaC12H22S
Molecular Weight198.38 g/mol
Exact Mass198.14
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl-dimethyl-propan-2-yl-λ4-sulfane
SMILESCC(C)S(C)(C)C1CC2C=CC1C2
InChIInChI=1S/C12H22S/c1-9(2)13(3,4)12-8-10-5-6-11(12)7-10/h5-6,9-12H,7-8H2,1-4H3
InChIKeyRJNMWVUCZVJHJN-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-bicyclo[2.2.1]hept-5-enyl-dimethyl-propan-2-yl-λ4-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl-dimethyl-propan-2-yl-λ4-sulfane?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl-dimethyl-propan-2-yl-λ4-sulfane (CID 156571532) is 2-bicyclo[2.2.1]hept-5-enyl-dimethyl-propan-2-yl-λ4-sulfane.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl-dimethyl-propan-2-yl-λ4-sulfane?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl-dimethyl-propan-2-yl-λ4-sulfane is CC(C)S(C)(C)C1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl-dimethyl-propan-2-yl-λ4-sulfane?
The InChIKey is RJNMWVUCZVJHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-9(2)13(3,4)12-8-10-5-6-11(12)7-10/h5-6,9-12H,7-8H2,1-4H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl-dimethyl-propan-2-yl-λ4-sulfane?
2-bicyclo[2.2.1]hept-5-enyl-dimethyl-propan-2-yl-λ4-sulfane has a molecular weight of 198.38 g/mol, XLogP of 3.42, 2 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-dimethyl-propan-2-yl-λ4-sulfane is sourced from PubChem (CID 156571532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).