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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Related Compounds

2-[2-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519656
2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049074
2-[4-[5-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]naphthalen-1-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519950
6-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 118374098
2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 170275141
2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 59141277
2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 58150689
6,18-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 144723697
2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049087
2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene
CID 58411173
9-[3,5-di(carbazol-9-yl)phenyl]-3,6-bis(5-methylthiophen-2-yl)carbazole
CID 58960696
2,4-di(dibenzothiophen-3-yl)-6-methyl-1,3,5-triazine
CID 155603296

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).