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

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Related Compounds

6-methyl-3-sulfanyl-1-benzothiophen-2-ol
CID 130961928
6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene
CID 118333927
3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole
CID 161283514
7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 143875532
4-fluoro-3,7-dimethyldibenzothiophene
CID 146657158
6-methyl-2,3-diphenyl-1-benzothiophene
CID 13027057
7,19-dimethyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 156529970
7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole
CID 118333899
6-methyl-16-pent-4-enyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 145017975
8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene
CID 126491862
2,3-difluoro-6-methyl-1-benzothiophene
CID 129075425
3-(3,6-dimethyl-1-benzothiophen-2-yl)-4-ethenyldibenzothiophene
CID 145017993

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).