3a,8b-dimethyl-4,5-dihydrothieno[3,2-g][1]benzothiole

C12H14S2 — CID 70797262

IUPAC3a,8b-dimethyl-4,5-dihydrothieno[3,2-g][1]benzothiole
SMILESCC12C=CSC1(C)c1sccc1CC2
InChIInChI=1S/C12H14S2/c1-11-5-3-9-4-7-13-10(9)12(11,2)14-8-6-11/h4,6-8H,3,5H2,1-2H3
InChIKeyWYZUSFQCMUXZPC-UHFFFAOYSA-N
MW222.38 g/mol
LogP4.18
Rot. Bonds

About 3a,8b-dimethyl-4,5-dihydrothieno[3,2-g][1]benzothiole

3a,8b-dimethyl-4,5-dihydrothieno[3,2-g][1]benzothiole (PubChem CID 70797262) has the molecular formula C12H14S2 and a molecular weight of 222.38 g/mol. Its IUPAC name is 3a,8b-dimethyl-4,5-dihydrothieno[3,2-g][1]benzothiole.

Molecular Properties

Compound Name3a,8b-dimethyl-4,5-dihydrothieno[3,2-g][1]benzothiole
PubChem CID70797262
Molecular FormulaC12H14S2
Molecular Weight222.38 g/mol
Exact Mass222.05
IUPAC Name3a,8b-dimethyl-4,5-dihydrothieno[3,2-g][1]benzothiole
SMILESCC12C=CSC1(C)c1sccc1CC2
InChIInChI=1S/C12H14S2/c1-11-5-3-9-4-7-13-10(9)12(11,2)14-8-6-11/h4,6-8H,3,5H2,1-2H3
InChIKeyWYZUSFQCMUXZPC-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a,8b-dimethyl-4,5-dihydrothieno[3,2-g][1]benzothiole?
The IUPAC name of 3a,8b-dimethyl-4,5-dihydrothieno[3,2-g][1]benzothiole (CID 70797262) is 3a,8b-dimethyl-4,5-dihydrothieno[3,2-g][1]benzothiole.
What is the SMILES notation for 3a,8b-dimethyl-4,5-dihydrothieno[3,2-g][1]benzothiole?
The canonical SMILES for 3a,8b-dimethyl-4,5-dihydrothieno[3,2-g][1]benzothiole is CC12C=CSC1(C)c1sccc1CC2.
What is the InChIKey of 3a,8b-dimethyl-4,5-dihydrothieno[3,2-g][1]benzothiole?
The InChIKey is WYZUSFQCMUXZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S2/c1-11-5-3-9-4-7-13-10(9)12(11,2)14-8-6-11/h4,6-8H,3,5H2,1-2H3.
What are the key properties of 3a,8b-dimethyl-4,5-dihydrothieno[3,2-g][1]benzothiole?
3a,8b-dimethyl-4,5-dihydrothieno[3,2-g][1]benzothiole has a molecular weight of 222.38 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,8b-dimethyl-4,5-dihydrothieno[3,2-g][1]benzothiole is sourced from PubChem (CID 70797262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).