1,3-dibromo-9-methyldibenzothiophene

C13H8Br2S — CID 145318369

IUPAC1,3-dibromo-9-methyldibenzothiophene
SMILESCc1cccc2sc3cc(Br)cc(Br)c3c12
InChIInChI=1S/C13H8Br2S/c1-7-3-2-4-10-12(7)13-9(15)5-8(14)6-11(13)16-10/h2-6H,1H3
InChIKeyAFNVTMDPPJCVLD-UHFFFAOYSA-N
MW356.08 g/mol
LogP5.89
Rot. Bonds

About 1,3-dibromo-9-methyldibenzothiophene

1,3-dibromo-9-methyldibenzothiophene (PubChem CID 145318369) has the molecular formula C13H8Br2S and a molecular weight of 356.08 g/mol. Its IUPAC name is 1,3-dibromo-9-methyldibenzothiophene.

Molecular Properties

Compound Name1,3-dibromo-9-methyldibenzothiophene
PubChem CID145318369
Molecular FormulaC13H8Br2S
Molecular Weight356.08 g/mol
Exact Mass353.87
IUPAC Name1,3-dibromo-9-methyldibenzothiophene
SMILESCc1cccc2sc3cc(Br)cc(Br)c3c12
InChIInChI=1S/C13H8Br2S/c1-7-3-2-4-10-12(7)13-9(15)5-8(14)6-11(13)16-10/h2-6H,1H3
InChIKeyAFNVTMDPPJCVLD-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.08
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-methyldibenzothiophene
CID 23839
2,8-dimethylthieno[3,2-b][1]benzothiole
CID 155307998
8-iodo-1-methyldibenzothiophene
CID 149218010
1,3-dibromo-8-iododibenzothiophene
CID 129179057
9-methyl-[1]benzothiolo[3,2-b]pyridine
CID 118243263
3,4-dibromo-2-methyl-1-benzothiophene
CID 131074757
6,7-dibromonaphtho[1,2-b][1]benzothiole
CID 139379845
3-chloro-2,4-dimethyl-1-benzothiophene;ethane
CID 143520176
1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene
CID 15195497
4-(9-methyldibenzothiophen-3-yl)pyridine
CID 146397284
1-bromo-8-methylnaphthalene
CID 4250949
1,6-dibromothioxanthen-9-one;prop-1-ene
CID 145444721

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-9-methyldibenzothiophene?
The IUPAC name of 1,3-dibromo-9-methyldibenzothiophene (CID 145318369) is 1,3-dibromo-9-methyldibenzothiophene.
What is the SMILES notation for 1,3-dibromo-9-methyldibenzothiophene?
The canonical SMILES for 1,3-dibromo-9-methyldibenzothiophene is Cc1cccc2sc3cc(Br)cc(Br)c3c12.
What is the InChIKey of 1,3-dibromo-9-methyldibenzothiophene?
The InChIKey is AFNVTMDPPJCVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2S/c1-7-3-2-4-10-12(7)13-9(15)5-8(14)6-11(13)16-10/h2-6H,1H3.
What are the key properties of 1,3-dibromo-9-methyldibenzothiophene?
1,3-dibromo-9-methyldibenzothiophene has a molecular weight of 356.08 g/mol, XLogP of 5.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-9-methyldibenzothiophene is sourced from PubChem (CID 145318369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).