bis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol)

C94H56Br4O8S12 — CID 159685842

IUPACbis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol)
SMILESBrCc1ccc2sc3c4cc(CBr)ccc4sc3c2c1.Brc1ccc2sc3c4cc(Br)ccc4sc3c2c1.O=Cc1ccc2sc3c4cc(C=O)ccc4sc3c2c1.O=Cc1ccc2sc3c4cc(C=O)ccc4sc3c2c1.OCc1ccc2sc3c4cc(CO)ccc4sc3c2c1.OCc1ccc2sc3c4cc(CO)ccc4sc3c2c1
InChIInChI=1S/C16H10Br2S2.2C16H12O2S2.2C16H8O2S2.C14H6Br2S2/c5*17-7-9-1-3-13-11(5-9)15-16(19-13)12-6-10(8-18)2-4-14(12)20-15;15-7-1-3-11-9(5-7)13-14(17-11)10-6-8(16)2-4-12(10)18-13/h1-6H,7-8H2;2*1-6,17-18H,7-8H2;2*1-8H;1-6H
InChIKeyMVTZAMBAXGQONC-UHFFFAOYSA-N
MW2017.89 g/mol
LogP32.15
Rot. Bonds10

About bis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol)

bis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol) (PubChem CID 159685842) has the molecular formula C94H56Br4O8S12 and a molecular weight of 2017.89 g/mol. Its IUPAC name is bis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol).

Molecular Properties

Compound Namebis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol)
PubChem CID159685842
Molecular FormulaC94H56Br4O8S12
Molecular Weight2017.89 g/mol
Exact Mass2011.74
IUPAC Namebis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol)
SMILESBrCc1ccc2sc3c4cc(CBr)ccc4sc3c2c1.Brc1ccc2sc3c4cc(Br)ccc4sc3c2c1.O=Cc1ccc2sc3c4cc(C=O)ccc4sc3c2c1.O=Cc1ccc2sc3c4cc(C=O)ccc4sc3c2c1.OCc1ccc2sc3c4cc(CO)ccc4sc3c2c1.OCc1ccc2sc3c4cc(CO)ccc4sc3c2c1
InChIInChI=1S/C16H10Br2S2.2C16H12O2S2.2C16H8O2S2.C14H6Br2S2/c5*17-7-9-1-3-13-11(5-9)15-16(19-13)12-6-10(8-18)2-4-14(12)20-15;15-7-1-3-11-9(5-7)13-14(17-11)10-6-8(16)2-4-12(10)18-13/h1-6H,7-8H2;2*1-6,17-18H,7-8H2;2*1-8H;1-6H
InChIKeyMVTZAMBAXGQONC-UHFFFAOYSA-N
XLogP32.15
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002017.89
LogP ≤ 532.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze bis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol) with MolForge

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Related Compounds

(2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol
CID 130901154
4-(hydroxymethyl)benzaldehyde;[4-(hydroxymethyl)phenyl]methanol
CID 157111710
8-bromodibenzofuran-2-carbaldehyde
CID 23559412
2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol
CID 158422752
(6-bromophenanthren-2-yl)methanol
CID 15159139
dibenzothiophene-2-carbaldehyde
CID 641360
[2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol
CID 130820854
16-hydroxy-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-6-carbaldehyde
CID 130242570
7-(bromomethyl)naphthalene-1-carbaldehyde
CID 118815566
3-amino-5-(hydroxymethyl)-1-benzothiophen-2-ol
CID 130840053
2-ethyl-3-fluoro-1-benzothiophene-5-carbaldehyde
CID 130970968
6-(bromomethyl)-3-fluoro-1-benzothiophene-2-carbaldehyde
CID 130898250

Frequently Asked Questions

What is the IUPAC name of bis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol)?
The IUPAC name of bis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol) (CID 159685842) is bis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol).
What is the SMILES notation for bis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol)?
The canonical SMILES for bis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol) is BrCc1ccc2sc3c4cc(CBr)ccc4sc3c2c1.Brc1ccc2sc3c4cc(Br)ccc4sc3c2c1.O=Cc1ccc2sc3c4cc(C=O)ccc4sc3c2c1.O=Cc1ccc2sc3c4cc(C=O)ccc4sc3c2c1.OCc1ccc2sc3c4cc(CO)ccc4sc3c2c1.OCc1ccc2sc3c4cc(CO)ccc4sc3c2c1.
What is the InChIKey of bis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol)?
The InChIKey is MVTZAMBAXGQONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2S2.2C16H12O2S2.2C16H8O2S2.C14H6Br2S2/c5*17-7-9-1-3-13-11(5-9)15-16(19-13)12-6-10(8-18)2-4-14(12)20-15;15-7-1-3-11-9(5-7)13-14(17-11)10-6-8(16)2-4-12(10)18-13/h1-6H,7-8H2;2*1-6,17-18H,7-8H2;2*1-8H;1-6H.
What are the key properties of bis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol)?
bis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol) has a molecular weight of 2017.89 g/mol, XLogP of 32.15, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis([1]benzothiolo[3,2-b][1]benzothiole-3,8-dicarbaldehyde);3,8-bis(bromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole;3,8-dibromo-[1]benzothiolo[3,2-b][1]benzothiole;bis([3-(hydroxymethyl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]methanol) is sourced from PubChem (CID 159685842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).