5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one

C19H8Br2OS — CID 126632985

IUPAC5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one
SMILESO=C1c2cc(Br)ccc2-c2c1cc(Br)c1c2sc2ccccc21
InChIInChI=1S/C19H8Br2OS/c20-9-5-6-10-12(7-9)18(22)13-8-14(21)17-11-3-1-2-4-15(11)23-19(17)16(10)13/h1-8H
InChIKeyBDVCISZATZQRNB-UHFFFAOYSA-N
MW444.15 g/mol
LogP6.79
Rot. Bonds

About 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one

5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one (PubChem CID 126632985) has the molecular formula C19H8Br2OS and a molecular weight of 444.15 g/mol. Its IUPAC name is 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one.

Molecular Properties

Compound Name5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one
PubChem CID126632985
Molecular FormulaC19H8Br2OS
Molecular Weight444.15 g/mol
Exact Mass441.87
IUPAC Name5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one
SMILESO=C1c2cc(Br)ccc2-c2c1cc(Br)c1c2sc2ccccc21
InChIInChI=1S/C19H8Br2OS/c20-9-5-6-10-12(7-9)18(22)13-8-14(21)17-11-3-1-2-4-15(11)23-19(17)16(10)13/h1-8H
InChIKeyBDVCISZATZQRNB-UHFFFAOYSA-N
XLogP6.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.15
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole
CID 163730206
CID 149438986
CID 149438986
12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]
CID 129194034
molecular bromine;5,14,23-tribromo-9,18,27-trithiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene;9,18,27-trithiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 159179168
11-bromobenzo[b]triphenylene-9,14-dione
CID 58151206
10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
CID 126720620
12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
CID 167303441
5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole]
CID 129193384
5,9-dibromo-12,12-dimethylindeno[1,2-a]fluoren-7-one
CID 126632998
2-bromotetracene-5,12-dione
CID 15745128
9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one
CID 101408170
6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole
CID 118616599

Frequently Asked Questions

What is the IUPAC name of 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one?
The IUPAC name of 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one (CID 126632985) is 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one.
What is the SMILES notation for 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one?
The canonical SMILES for 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one is O=C1c2cc(Br)ccc2-c2c1cc(Br)c1c2sc2ccccc21.
What is the InChIKey of 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one?
The InChIKey is BDVCISZATZQRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8Br2OS/c20-9-5-6-10-12(7-9)18(22)13-8-14(21)17-11-3-1-2-4-15(11)23-19(17)16(10)13/h1-8H.
What are the key properties of 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one?
5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one has a molecular weight of 444.15 g/mol, XLogP of 6.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one is sourced from PubChem (CID 126632985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).