2-bromodibenzothiophene;dibenzothiophene

C24H15BrS2 — CID 158379286

IUPAC2-bromodibenzothiophene;dibenzothiophene
SMILESBrc1ccc2sc3ccccc3c2c1.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C12H7BrS.C12H8S/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-7H;1-8H
InChIKeyGVOXPRXWXBRQDB-UHFFFAOYSA-N
MW447.42 g/mol
LogP8.87
Rot. Bonds

About 2-bromodibenzothiophene;dibenzothiophene

2-bromodibenzothiophene;dibenzothiophene (PubChem CID 158379286) has the molecular formula C24H15BrS2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-bromodibenzothiophene;dibenzothiophene.

Molecular Properties

Compound Name2-bromodibenzothiophene;dibenzothiophene
PubChem CID158379286
Molecular FormulaC24H15BrS2
Molecular Weight447.42 g/mol
Exact Mass445.98
IUPAC Name2-bromodibenzothiophene;dibenzothiophene
SMILESBrc1ccc2sc3ccccc3c2c1.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C12H7BrS.C12H8S/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-7H;1-8H
InChIKeyGVOXPRXWXBRQDB-UHFFFAOYSA-N
XLogP8.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

chloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine
CID 157372043
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
5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 58004069
2-bromo-8-iododibenzothiophene
CID 90306270
8-bromo-1-dibenzothiophen-3-yldibenzothiophene
CID 170180168
7-bromo-2-dibenzothiophen-2-yldibenzofuran
CID 170101109
dibenzothiophene;methane
CID 162233710
2-(8-bromodibenzothiophen-2-yl)dibenzofuran
CID 146301047
CID 159215775
CID 159215775
bis(dibenzothiophene);ethane
CID 143921746
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
2-bromodibenzothiophen-3-ol
CID 135277310

Frequently Asked Questions

What is the IUPAC name of 2-bromodibenzothiophene;dibenzothiophene?
The IUPAC name of 2-bromodibenzothiophene;dibenzothiophene (CID 158379286) is 2-bromodibenzothiophene;dibenzothiophene.
What is the SMILES notation for 2-bromodibenzothiophene;dibenzothiophene?
The canonical SMILES for 2-bromodibenzothiophene;dibenzothiophene is Brc1ccc2sc3ccccc3c2c1.c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of 2-bromodibenzothiophene;dibenzothiophene?
The InChIKey is GVOXPRXWXBRQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrS.C12H8S/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-7H;1-8H.
What are the key properties of 2-bromodibenzothiophene;dibenzothiophene?
2-bromodibenzothiophene;dibenzothiophene has a molecular weight of 447.42 g/mol, XLogP of 8.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromodibenzothiophene;dibenzothiophene is sourced from PubChem (CID 158379286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).