4,5-dihydro-1,3-thiazole;tricyclo[5.2.1.02,6]deca-3,8-diene

C13H17NS — CID 174828034

IUPAC4,5-dihydro-1,3-thiazole;tricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=CC2C3C=CC(C3)C2C1.C1=NCCS1
InChIInChI=1S/C10H12.C3H5NS/c1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-5-3-4-1/h1-2,4-5,7-10H,3,6H2;3H,1-2H2
InChIKeyULWYKWMOKKAXQI-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.15
Rot. Bonds

About 4,5-dihydro-1,3-thiazole;tricyclo[5.2.1.02,6]deca-3,8-diene

4,5-dihydro-1,3-thiazole;tricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 174828034) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 4,5-dihydro-1,3-thiazole;tricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Name4,5-dihydro-1,3-thiazole;tricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID174828034
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name4,5-dihydro-1,3-thiazole;tricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=CC2C3C=CC(C3)C2C1.C1=NCCS1
InChIInChI=1S/C10H12.C3H5NS/c1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-5-3-4-1/h1-2,4-5,7-10H,3,6H2;3H,1-2H2
InChIKeyULWYKWMOKKAXQI-UHFFFAOYSA-N
XLogP3.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,5-dihydro-1,3-thiazole;tricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of 4,5-dihydro-1,3-thiazole;tricyclo[5.2.1.02,6]deca-3,8-diene (CID 174828034) is 4,5-dihydro-1,3-thiazole;tricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for 4,5-dihydro-1,3-thiazole;tricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for 4,5-dihydro-1,3-thiazole;tricyclo[5.2.1.02,6]deca-3,8-diene is C1=CC2C3C=CC(C3)C2C1.C1=NCCS1.
What is the InChIKey of 4,5-dihydro-1,3-thiazole;tricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is ULWYKWMOKKAXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C3H5NS/c1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-5-3-4-1/h1-2,4-5,7-10H,3,6H2;3H,1-2H2.
What are the key properties of 4,5-dihydro-1,3-thiazole;tricyclo[5.2.1.02,6]deca-3,8-diene?
4,5-dihydro-1,3-thiazole;tricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 219.35 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,3-thiazole;tricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 174828034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).