4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene

C10H12S — CID 58266991

IUPAC4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESCc1cc2c(s1)C1CCC2C1
InChIInChI=1S/C10H12S/c1-6-4-9-7-2-3-8(5-7)10(9)11-6/h4,7-8H,2-3,5H2,1H3
InChIKeyLHZMDKGQENEGRY-UHFFFAOYSA-N
MW164.27 g/mol
LogP3.42
Rot. Bonds

About 4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene

4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene (PubChem CID 58266991) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is 4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene.

Molecular Properties

Compound Name4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene
PubChem CID58266991
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESCc1cc2c(s1)C1CCC2C1
InChIInChI=1S/C10H12S/c1-6-4-9-7-2-3-8(5-7)10(9)11-6/h4,7-8H,2-3,5H2,1H3
InChIKeyLHZMDKGQENEGRY-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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
4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene
CID 58266963
2-cyclopropyl-3,5-dimethylthiophene
CID 155737621
(1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine
CID 129405648
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
(5S,8R)-3-methylpentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-triene
CID 134939192
4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 91165075
5-cyclohexyl-2,6-dimethylthieno[3,2-b]thiophene
CID 155308180
ethane;tricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 91342553
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
CID 13411242
5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 90076893
3-(3-bromo-5-methylthiophen-2-yl)pyrrolidine
CID 84803146

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The IUPAC name of 4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene (CID 58266991) is 4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene.
What is the SMILES notation for 4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The canonical SMILES for 4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene is Cc1cc2c(s1)C1CCC2C1.
What is the InChIKey of 4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The InChIKey is LHZMDKGQENEGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S/c1-6-4-9-7-2-3-8(5-7)10(9)11-6/h4,7-8H,2-3,5H2,1H3.
What are the key properties of 4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene?
4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene has a molecular weight of 164.27 g/mol, XLogP of 3.42, 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[5.2.1.02,6]deca-2(6),4-diene is sourced from PubChem (CID 58266991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).