3,7-dibromo-4,6-dimethyl-1H-benzo[c][1]benzothiole

C14H12Br2S — CID 91267391

IUPAC3,7-dibromo-4,6-dimethyl-1H-benzo[c][1]benzothiole
SMILESCC1=C2C(Br)=CC=CC23CC=C(Br)C(C)=C3S1
InChIInChI=1S/C14H12Br2S/c1-8-10(15)5-7-14-6-3-4-11(16)12(14)9(2)17-13(8)14/h3-6H,7H2,1-2H3
InChIKeyFBTAPINXABNDQZ-UHFFFAOYSA-N
MW372.13 g/mol
LogP5.80
Rot. Bonds

About 3,7-dibromo-4,6-dimethyl-1H-benzo[c][1]benzothiole

3,7-dibromo-4,6-dimethyl-1H-benzo[c][1]benzothiole (PubChem CID 91267391) has the molecular formula C14H12Br2S and a molecular weight of 372.13 g/mol. Its IUPAC name is 3,7-dibromo-4,6-dimethyl-1H-benzo[c][1]benzothiole.

Molecular Properties

Compound Name3,7-dibromo-4,6-dimethyl-1H-benzo[c][1]benzothiole
PubChem CID91267391
Molecular FormulaC14H12Br2S
Molecular Weight372.13 g/mol
Exact Mass369.90
IUPAC Name3,7-dibromo-4,6-dimethyl-1H-benzo[c][1]benzothiole
SMILESCC1=C2C(Br)=CC=CC23CC=C(Br)C(C)=C3S1
InChIInChI=1S/C14H12Br2S/c1-8-10(15)5-7-14-6-3-4-11(16)12(14)9(2)17-13(8)14/h3-6H,7H2,1-2H3
InChIKeyFBTAPINXABNDQZ-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.13
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-4,6-dimethyl-1H-benzo[c][1]benzothiole?
The IUPAC name of 3,7-dibromo-4,6-dimethyl-1H-benzo[c][1]benzothiole (CID 91267391) is 3,7-dibromo-4,6-dimethyl-1H-benzo[c][1]benzothiole.
What is the SMILES notation for 3,7-dibromo-4,6-dimethyl-1H-benzo[c][1]benzothiole?
The canonical SMILES for 3,7-dibromo-4,6-dimethyl-1H-benzo[c][1]benzothiole is CC1=C2C(Br)=CC=CC23CC=C(Br)C(C)=C3S1.
What is the InChIKey of 3,7-dibromo-4,6-dimethyl-1H-benzo[c][1]benzothiole?
The InChIKey is FBTAPINXABNDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2S/c1-8-10(15)5-7-14-6-3-4-11(16)12(14)9(2)17-13(8)14/h3-6H,7H2,1-2H3.
What are the key properties of 3,7-dibromo-4,6-dimethyl-1H-benzo[c][1]benzothiole?
3,7-dibromo-4,6-dimethyl-1H-benzo[c][1]benzothiole has a molecular weight of 372.13 g/mol, XLogP of 5.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-4,6-dimethyl-1H-benzo[c][1]benzothiole is sourced from PubChem (CID 91267391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).