3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide

C16H8Br2OS — CID 170556363

IUPAC3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide
SMILESO=S1c2ccc(Br)cc2-c2c1ccc1cc(Br)ccc21
InChIInChI=1S/C16H8Br2OS/c17-10-2-4-12-9(7-10)1-5-15-16(12)13-8-11(18)3-6-14(13)20(15)19/h1-8H
InChIKeyAFBSCYNTXRBDJE-UHFFFAOYSA-N
MW408.11 g/mol
LogP5.51
Rot. Bonds

About 3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide

3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide (PubChem CID 170556363) has the molecular formula C16H8Br2OS and a molecular weight of 408.11 g/mol. Its IUPAC name is 3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide.

Molecular Properties

Compound Name3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide
PubChem CID170556363
Molecular FormulaC16H8Br2OS
Molecular Weight408.11 g/mol
Exact Mass405.87
IUPAC Name3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide
SMILESO=S1c2ccc(Br)cc2-c2c1ccc1cc(Br)ccc21
InChIInChI=1S/C16H8Br2OS/c17-10-2-4-12-9(7-10)1-5-15-16(12)13-8-11(18)3-6-14(13)20(15)19/h1-8H
InChIKeyAFBSCYNTXRBDJE-UHFFFAOYSA-N
XLogP5.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.11
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene
CID 168836213
hexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide
CID 25055484
2,6-dibromonaphthalene
CID 640591
2-bromo-7-chlorophenanthrene
CID 177099004
6-bromo-1-(6-bromo-2-butoxynaphthalen-1-yl)-2-butoxynaphthalene
CID 86206500
6-bromo-1-(6-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol;6-bromo-1-(6-bromo-2-methylnaphthalen-1-yl)-2-methylnaphthalene
CID 158239097
1,6-dibromonaphthalene-2-carbaldehyde
CID 88724899
9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
CID 156554321
2-bromonaphthalene;sulfuryl dichloride
CID 174434762
6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene
CID 102477251
1,6-dibromonaphthalen-2-ol;sulfur dioxide
CID 70231756
2,7-dibromophenanthrene-9,10-dione
CID 159425513

Frequently Asked Questions

What is the IUPAC name of 3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide?
The IUPAC name of 3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide (CID 170556363) is 3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide.
What is the SMILES notation for 3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide?
The canonical SMILES for 3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide is O=S1c2ccc(Br)cc2-c2c1ccc1cc(Br)ccc21.
What is the InChIKey of 3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide?
The InChIKey is AFBSCYNTXRBDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2OS/c17-10-2-4-12-9(7-10)1-5-15-16(12)13-8-11(18)3-6-14(13)20(15)19/h1-8H.
What are the key properties of 3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide?
3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide has a molecular weight of 408.11 g/mol, XLogP of 5.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dibromonaphtho[2,1-b][1]benzothiole 7-oxide is sourced from PubChem (CID 170556363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).