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

C38H18S6 — CID 156519656

IUPAC2-[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
SMILESc1ccc2c(c1)sc1c3ccc(-c4cc5cc6sc(-c7ccc8c(c7)sc7c9ccccc9sc87)cc6cc5s4)cc3sc21
InChIInChI=1S/C38H18S6/c1-3-7-27-23(5-1)35-37(41-27)25-11-9-19(13-33(25)43-35)29-15-21-17-32-22(18-31(21)39-29)16-30(40-32)20-10-12-26-34(14-20)44-36-24-6-2-4-8-28(24)42-38(26)36/h1-18H
InChIKeyNBJVNROXBJEOLS-UHFFFAOYSA-N
MW666.96 g/mol
LogP14.62
Rot. Bonds2

About 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

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 (PubChem CID 156519656) has the molecular formula C38H18S6 and a molecular weight of 666.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID156519656
Molecular FormulaC38H18S6
Molecular Weight666.96 g/mol
Exact Mass665.97
IUPAC Name2-[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
SMILESc1ccc2c(c1)sc1c3ccc(-c4cc5cc6sc(-c7ccc8c(c7)sc7c9ccccc9sc87)cc6cc5s4)cc3sc21
InChIInChI=1S/C38H18S6/c1-3-7-27-23(5-1)35-37(41-27)25-11-9-19(13-33(25)43-35)29-15-21-17-32-22(18-31(21)39-29)16-30(40-32)20-10-12-26-34(14-20)44-36-24-6-2-4-8-28(24)42-38(26)36/h1-18H
InChIKeyNBJVNROXBJEOLS-UHFFFAOYSA-N
XLogP14.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.96
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118333894
7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167363981
6-[6-(2-phenyl-1-benzothiophen-6-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167364033
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
2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 162689961
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-chrysen-2-yl-1-benzothiophene
CID 58362123
6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
CID 164729603
2-[2-(5-sulfanylthieno[3,2-b]thiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]thieno[3,2-b]thiophene-5-thiol
CID 58150721
7-[6-(2-phenyl-1-benzothiophen-5-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167363996
2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole
CID 138646067

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)sc1c3ccc(-c4cc5cc6sc(-c7ccc8c(c7)sc7c9ccccc9sc87)cc6cc5s4)cc3sc21.
What is the InChIKey of 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?
The InChIKey is NBJVNROXBJEOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H18S6/c1-3-7-27-23(5-1)35-37(41-27)25-11-9-19(13-33(25)43-35)29-15-21-17-32-22(18-31(21)39-29)16-30(40-32)20-10-12-26-34(14-20)44-36-24-6-2-4-8-28(24)42-38(26)36/h1-18H.
What are the key properties of 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?
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 has a molecular weight of 666.96 g/mol, XLogP of 14.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156519656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).