2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole

C19H12S3 — CID 118333894

IUPAC2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCc1ccc(-c2ccc3c(c2)sc2c4ccccc4sc32)s1
InChIInChI=1S/C19H12S3/c1-11-6-9-15(20-11)12-7-8-14-17(10-12)22-18-13-4-2-3-5-16(13)21-19(14)18/h2-10H,1H3
InChIKeyQGYGDAZCYZFVGH-UHFFFAOYSA-N
MW336.51 g/mol
LogP7.31
Rot. Bonds1

About 2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole

2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 118333894) has the molecular formula C19H12S3 and a molecular weight of 336.51 g/mol. Its IUPAC name is 2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID118333894
Molecular FormulaC19H12S3
Molecular Weight336.51 g/mol
Exact Mass336.01
IUPAC Name2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCc1ccc(-c2ccc3c(c2)sc2c4ccccc4sc32)s1
InChIInChI=1S/C19H12S3/c1-11-6-9-15(20-11)12-7-8-14-17(10-12)22-18-13-4-2-3-5-16(13)21-19(14)18/h2-10H,1H3
InChIKeyQGYGDAZCYZFVGH-UHFFFAOYSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.51
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole (CID 118333894) is 2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole is Cc1ccc(-c2ccc3c(c2)sc2c4ccccc4sc32)s1.
What is the InChIKey of 2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is QGYGDAZCYZFVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12S3/c1-11-6-9-15(20-11)12-7-8-14-17(10-12)22-18-13-4-2-3-5-16(13)21-19(14)18/h2-10H,1H3.
What are the key properties of 2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 336.51 g/mol, XLogP of 7.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 118333894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).