2-bicyclo[2.2.1]hept-2-enyl-methyl-methylidene-λ4-sulfane

C9H14S — CID 163700413

IUPAC2-bicyclo[2.2.1]hept-2-enyl-methyl-methylidene-λ4-sulfane
SMILESC=S(C)C1=CC2CCC1C2
InChIInChI=1S/C9H14S/c1-10(2)9-6-7-3-4-8(9)5-7/h6-8H,1,3-5H2,2H3
InChIKeyKAMNWOQKHLXVPJ-UHFFFAOYSA-N
MW154.28 g/mol
LogP2.63
Rot. Bonds1

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

2-bicyclo[2.2.1]hept-2-enyl-methyl-methylidene-λ4-sulfane (PubChem CID 163700413) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-2-enyl-methyl-methylidene-λ4-sulfane.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-2-enyl-methyl-methylidene-λ4-sulfane
PubChem CID163700413
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name2-bicyclo[2.2.1]hept-2-enyl-methyl-methylidene-λ4-sulfane
SMILESC=S(C)C1=CC2CCC1C2
InChIInChI=1S/C9H14S/c1-10(2)9-6-7-3-4-8(9)5-7/h6-8H,1,3-5H2,2H3
InChIKeyKAMNWOQKHLXVPJ-UHFFFAOYSA-N
XLogP2.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-bicyclo[2.2.1]hept-2-enyl-methyl-methylidene-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

Related Compounds

(1S,4R,5S,6S)-5-fluoro-6-methylsulfanylbicyclo[2.2.1]hept-2-ene
CID 15131266
5-Fluoro-6-methylsulfanylbicyclo[2.2.1]hept-2-ene
CID 72745753
5-(Butylthio)-2-norbornene
CID 129809750
2,3-Bis(methylthio)bicyclo[2.2.1]hept-2-ene
CID 574213
(6S)-6-methyl-1-methylsulfanylcyclohexene
CID 5325876
(3R)-3-methyl-1-methylsulfanylcyclohexene
CID 5325877
3-Methyl-1-methylsulfanylcyclohexene
CID 13056373
6-Methyl-1-methylsulfanylcyclohexene
CID 13056375
(1S,4R)-2-methylsulfinylbicyclo[2.2.1]hept-2-ene
CID 15506631
5-Ethylsulfanylbicyclo[2.2.1]hept-2-ene
CID 21426231
4-Methyl-1-methylsulfanylcyclohexene
CID 21724298
5-Methylsulfanylbicyclo[2.2.1]hept-2-ene
CID 67388504

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-2-enyl-methyl-methylidene-λ4-sulfane?
The IUPAC name of 2-bicyclo[2.2.1]hept-2-enyl-methyl-methylidene-λ4-sulfane (CID 163700413) is 2-bicyclo[2.2.1]hept-2-enyl-methyl-methylidene-λ4-sulfane.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-2-enyl-methyl-methylidene-λ4-sulfane?
The canonical SMILES for 2-bicyclo[2.2.1]hept-2-enyl-methyl-methylidene-λ4-sulfane is C=S(C)C1=CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-2-enyl-methyl-methylidene-λ4-sulfane?
The InChIKey is KAMNWOQKHLXVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-10(2)9-6-7-3-4-8(9)5-7/h6-8H,1,3-5H2,2H3.
What are the key properties of 2-bicyclo[2.2.1]hept-2-enyl-methyl-methylidene-λ4-sulfane?
2-bicyclo[2.2.1]hept-2-enyl-methyl-methylidene-λ4-sulfane has a molecular weight of 154.28 g/mol, XLogP of 2.63, 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-2-enyl-methyl-methylidene-λ4-sulfane is sourced from PubChem (CID 163700413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).