3-bromo-1-(3-bromo-7-iododibenzothiophen-1-yl)sulfinyl-7-iododibenzothiophene

C24H10Br2I2OS3 — CID 169097166

IUPAC3-bromo-1-(3-bromo-7-iododibenzothiophen-1-yl)sulfinyl-7-iododibenzothiophene
SMILESO=S(c1cc(Br)cc2sc3cc(I)ccc3c12)c1cc(Br)cc2sc3cc(I)ccc3c12
InChIInChI=1S/C24H10Br2I2OS3/c25-11-5-19-23(15-3-1-13(27)9-17(15)30-19)21(7-11)32(29)22-8-12(26)6-20-24(22)16-4-2-14(28)10-18(16)31-20/h1-10H
InChIKeyGETQYLOCRRCBCD-UHFFFAOYSA-N
MW824.16 g/mol
LogP10.32
Rot. Bonds2

About 3-bromo-1-(3-bromo-7-iododibenzothiophen-1-yl)sulfinyl-7-iododibenzothiophene

3-bromo-1-(3-bromo-7-iododibenzothiophen-1-yl)sulfinyl-7-iododibenzothiophene (PubChem CID 169097166) has the molecular formula C24H10Br2I2OS3 and a molecular weight of 824.16 g/mol. Its IUPAC name is 3-bromo-1-(3-bromo-7-iododibenzothiophen-1-yl)sulfinyl-7-iododibenzothiophene.

Molecular Properties

Compound Name3-bromo-1-(3-bromo-7-iododibenzothiophen-1-yl)sulfinyl-7-iododibenzothiophene
PubChem CID169097166
Molecular FormulaC24H10Br2I2OS3
Molecular Weight824.16 g/mol
Exact Mass821.63
IUPAC Name3-bromo-1-(3-bromo-7-iododibenzothiophen-1-yl)sulfinyl-7-iododibenzothiophene
SMILESO=S(c1cc(Br)cc2sc3cc(I)ccc3c12)c1cc(Br)cc2sc3cc(I)ccc3c12
InChIInChI=1S/C24H10Br2I2OS3/c25-11-5-19-23(15-3-1-13(27)9-17(15)30-19)21(7-11)32(29)22-8-12(26)6-20-24(22)16-4-2-14(28)10-18(16)31-20/h1-10H
InChIKeyGETQYLOCRRCBCD-UHFFFAOYSA-N
XLogP10.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.16
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibromo-8-iododibenzothiophene
CID 129179057
3-bromo-7-(4-iodophenyl)dibenzothiophene
CID 146300895
3-iododibenzothiophene
CID 86150547
3-bromo-2-chloro-6-iodo-1-benzothiophene
CID 130941860
2-bromo-8-iododibenzothiophene
CID 90306270
7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene
CID 166714618
3-(hydroxymethyl)-6-iodo-1-benzothiophen-2-ol
CID 130792316
3-fluoro-6-iodo-1-benzothiophen-2-ol
CID 131000547
3-chloro-6-iodo-1-benzothiophen-2-ol
CID 131119412
1-amino-7-bromo-[1]benzothiolo[3,2-c]pyridine-3-carboxamide
CID 69104585
3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene
CID 154329399
6,16-dibromo-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
CID 71255916

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-bromo-7-iododibenzothiophen-1-yl)sulfinyl-7-iododibenzothiophene?
The IUPAC name of 3-bromo-1-(3-bromo-7-iododibenzothiophen-1-yl)sulfinyl-7-iododibenzothiophene (CID 169097166) is 3-bromo-1-(3-bromo-7-iododibenzothiophen-1-yl)sulfinyl-7-iododibenzothiophene.
What is the SMILES notation for 3-bromo-1-(3-bromo-7-iododibenzothiophen-1-yl)sulfinyl-7-iododibenzothiophene?
The canonical SMILES for 3-bromo-1-(3-bromo-7-iododibenzothiophen-1-yl)sulfinyl-7-iododibenzothiophene is O=S(c1cc(Br)cc2sc3cc(I)ccc3c12)c1cc(Br)cc2sc3cc(I)ccc3c12.
What is the InChIKey of 3-bromo-1-(3-bromo-7-iododibenzothiophen-1-yl)sulfinyl-7-iododibenzothiophene?
The InChIKey is GETQYLOCRRCBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10Br2I2OS3/c25-11-5-19-23(15-3-1-13(27)9-17(15)30-19)21(7-11)32(29)22-8-12(26)6-20-24(22)16-4-2-14(28)10-18(16)31-20/h1-10H.
What are the key properties of 3-bromo-1-(3-bromo-7-iododibenzothiophen-1-yl)sulfinyl-7-iododibenzothiophene?
3-bromo-1-(3-bromo-7-iododibenzothiophen-1-yl)sulfinyl-7-iododibenzothiophene has a molecular weight of 824.16 g/mol, XLogP of 10.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-bromo-7-iododibenzothiophen-1-yl)sulfinyl-7-iododibenzothiophene is sourced from PubChem (CID 169097166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).