4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene

C11H14S — CID 58266963

IUPAC4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene
SMILESCc1cc2c(s1)C1CCCC2C1
InChIInChI=1S/C11H14S/c1-7-5-10-8-3-2-4-9(6-8)11(10)12-7/h5,8-9H,2-4,6H2,1H3
InChIKeyKSLOKRVGIDNROI-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.81
Rot. Bonds

About 4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene

4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene (PubChem CID 58266963) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene.

Molecular Properties

Compound Name4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene
PubChem CID58266963
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene
SMILESCc1cc2c(s1)C1CCCC2C1
InChIInChI=1S/C11H14S/c1-7-5-10-8-3-2-4-9(6-8)11(10)12-7/h5,8-9H,2-4,6H2,1H3
InChIKeyKSLOKRVGIDNROI-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene 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

4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 58266991
methane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene
CID 161179582
2-cyclopropyl-3,5-dimethylthiophene
CID 155737621
5-cyclohexyl-2,6-dimethylthieno[3,2-b]thiophene
CID 155308180
3-bromo-5-cyclohexyl-2-methylthiophene
CID 102297438
3-cyclobutyl-5-methyl-1,2-thiazole
CID 135170590
2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-7-amine
CID 83905599
4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene
CID 101376358
1,3-dicyclohexyl-2,5-dimethylbenzene
CID 91568948
(5S,8R)-3-methylpentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-triene
CID 134939192
4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene
CID 90985144
2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene
CID 81158372

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene?
The IUPAC name of 4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene (CID 58266963) is 4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene.
What is the SMILES notation for 4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene?
The canonical SMILES for 4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene is Cc1cc2c(s1)C1CCCC2C1.
What is the InChIKey of 4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene?
The InChIKey is KSLOKRVGIDNROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-7-5-10-8-3-2-4-9(6-8)11(10)12-7/h5,8-9H,2-4,6H2,1H3.
What are the key properties of 4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene?
4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene has a molecular weight of 178.30 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene is sourced from PubChem (CID 58266963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).