1-methylbenzo[e][1]benzothiole

C13H10S — CID 6428719

IUPAC1-methylbenzo[e][1]benzothiole
SMILESCc1csc2ccc3ccccc3c12
InChIInChI=1S/C13H10S/c1-9-8-14-12-7-6-10-4-2-3-5-11(10)13(9)12/h2-8H,1H3
InChIKeyWXEUSOFSFSDRLZ-UHFFFAOYSA-N
MW198.29 g/mol
LogP4.36
Rot. Bonds

About 1-methylbenzo[e][1]benzothiole

1-methylbenzo[e][1]benzothiole (PubChem CID 6428719) has the molecular formula C13H10S and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-methylbenzo[e][1]benzothiole.

Molecular Properties

Compound Name1-methylbenzo[e][1]benzothiole
PubChem CID6428719
Molecular FormulaC13H10S
Molecular Weight198.29 g/mol
Exact Mass198.05
IUPAC Name1-methylbenzo[e][1]benzothiole
SMILESCc1csc2ccc3ccccc3c12
InChIInChI=1S/C13H10S/c1-9-8-14-12-7-6-10-4-2-3-5-11(10)13(9)12/h2-8H,1H3
InChIKeyWXEUSOFSFSDRLZ-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-methylbenzo[e][1]benzothiole 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 1-methylbenzo[e][1]benzothiole?
The IUPAC name of 1-methylbenzo[e][1]benzothiole (CID 6428719) is 1-methylbenzo[e][1]benzothiole.
What is the SMILES notation for 1-methylbenzo[e][1]benzothiole?
The canonical SMILES for 1-methylbenzo[e][1]benzothiole is Cc1csc2ccc3ccccc3c12.
What is the InChIKey of 1-methylbenzo[e][1]benzothiole?
The InChIKey is WXEUSOFSFSDRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10S/c1-9-8-14-12-7-6-10-4-2-3-5-11(10)13(9)12/h2-8H,1H3.
What are the key properties of 1-methylbenzo[e][1]benzothiole?
1-methylbenzo[e][1]benzothiole has a molecular weight of 198.29 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylbenzo[e][1]benzothiole is sourced from PubChem (CID 6428719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).