(1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene

C13H16S — CID 11241164

IUPAC(1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC=CCSC1C=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H16S/c1-2-7-14-12-6-5-11-9-3-4-10(8-9)13(11)12/h2-6,9-13H,1,7-8H2/t9-,10+,11-,12?,13+/m1/s1
InChIKeyQKBGCSYKWCCGBL-WUUNYJKSSA-N
MW204.34 g/mol
LogP3.28
Rot. Bonds3

About (1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene

(1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 11241164) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is (1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Name(1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID11241164
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name(1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC=CCSC1C=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H16S/c1-2-7-14-12-6-5-11-9-3-4-10(8-9)13(11)12/h2-6,9-13H,1,7-8H2/t9-,10+,11-,12?,13+/m1/s1
InChIKeyQKBGCSYKWCCGBL-WUUNYJKSSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene 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 (1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of (1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene (CID 11241164) is (1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for (1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for (1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene is C=CCSC1C=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is QKBGCSYKWCCGBL-WUUNYJKSSA-N. The full InChI is InChI=1S/C13H16S/c1-2-7-14-12-6-5-11-9-3-4-10(8-9)13(11)12/h2-6,9-13H,1,7-8H2/t9-,10+,11-,12?,13+/m1/s1.
What are the key properties of (1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene?
(1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 204.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 11241164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).