2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol

C21H16S4 — CID 118011779

IUPAC2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol
SMILESCc1ccc2c(S)c(-c3sc4c(sc5cc(C)ccc54)c3C)sc2c1
InChIInChI=1S/C21H16S4/c1-10-4-6-13-15(8-10)24-21(17(13)22)19-12(3)18-20(25-19)14-7-5-11(2)9-16(14)23-18/h4-9,22H,1-3H3
InChIKeyOFFPJXSXFVXFLK-UHFFFAOYSA-N
MW396.63 g/mol
LogP8.21
Rot. Bonds1

About 2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol

2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol (PubChem CID 118011779) has the molecular formula C21H16S4 and a molecular weight of 396.63 g/mol. Its IUPAC name is 2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol
PubChem CID118011779
Molecular FormulaC21H16S4
Molecular Weight396.63 g/mol
Exact Mass396.01
IUPAC Name2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol
SMILESCc1ccc2c(S)c(-c3sc4c(sc5cc(C)ccc54)c3C)sc2c1
InChIInChI=1S/C21H16S4/c1-10-4-6-13-15(8-10)24-21(17(13)22)19-12(3)18-20(25-19)14-7-5-11(2)9-16(14)23-18/h4-9,22H,1-3H3
InChIKeyOFFPJXSXFVXFLK-UHFFFAOYSA-N
XLogP8.21
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.63
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol 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 2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol?
The IUPAC name of 2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol (CID 118011779) is 2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol.
What is the SMILES notation for 2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol?
The canonical SMILES for 2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol is Cc1ccc2c(S)c(-c3sc4c(sc5cc(C)ccc54)c3C)sc2c1.
What is the InChIKey of 2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol?
The InChIKey is OFFPJXSXFVXFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16S4/c1-10-4-6-13-15(8-10)24-21(17(13)22)19-12(3)18-20(25-19)14-7-5-11(2)9-16(14)23-18/h4-9,22H,1-3H3.
What are the key properties of 2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol?
2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol has a molecular weight of 396.63 g/mol, XLogP of 8.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol is sourced from PubChem (CID 118011779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).