5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole

C19H10Br2S — CID 163730206

IUPAC5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole
SMILESBrc1ccc2c(c1)Cc1cc(Br)c3c(sc4ccccc43)c1-2
InChIInChI=1S/C19H10Br2S/c20-12-5-6-13-10(8-12)7-11-9-15(21)18-14-3-1-2-4-16(14)22-19(18)17(11)13/h1-6,8-9H,7H2
InChIKeyKYYLAKBYOWWMKN-UHFFFAOYSA-N
MW430.16 g/mol
LogP7.15
Rot. Bonds

About 5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole

5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole (PubChem CID 163730206) has the molecular formula C19H10Br2S and a molecular weight of 430.16 g/mol. Its IUPAC name is 5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole.

Molecular Properties

Compound Name5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole
PubChem CID163730206
Molecular FormulaC19H10Br2S
Molecular Weight430.16 g/mol
Exact Mass427.89
IUPAC Name5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole
SMILESBrc1ccc2c(c1)Cc1cc(Br)c3c(sc4ccccc43)c1-2
InChIInChI=1S/C19H10Br2S/c20-12-5-6-13-10(8-12)7-11-9-15(21)18-14-3-1-2-4-16(14)22-19(18)17(11)13/h1-6,8-9H,7H2
InChIKeyKYYLAKBYOWWMKN-UHFFFAOYSA-N
XLogP7.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.16
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5,9-dibromo-7H-benzo[c]fluorene
CID 135397549
5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one
CID 126632985
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
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
9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene
CID 129193654
5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole]
CID 129193384
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
5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol
CID 59244110
4-(4-bromo-2-fluorophenyl)dibenzothiophene
CID 126592593
6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole
CID 118616599
2-bromodibenzothiophene;dibenzothiophene
CID 158379286

Frequently Asked Questions

What is the IUPAC name of 5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole?
The IUPAC name of 5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole (CID 163730206) is 5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole.
What is the SMILES notation for 5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole?
The canonical SMILES for 5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole is Brc1ccc2c(c1)Cc1cc(Br)c3c(sc4ccccc43)c1-2.
What is the InChIKey of 5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole?
The InChIKey is KYYLAKBYOWWMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Br2S/c20-12-5-6-13-10(8-12)7-11-9-15(21)18-14-3-1-2-4-16(14)22-19(18)17(11)13/h1-6,8-9H,7H2.
What are the key properties of 5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole?
5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole has a molecular weight of 430.16 g/mol, XLogP of 7.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole is sourced from PubChem (CID 163730206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).