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

C14H13BrS — CID 68878765

IUPAC3-bromo-4,6-dimethyl-1H-benzo[c][1]benzothiole
SMILESCC1=C2C=CC=CC23CC=C(Br)C(C)=C3S1
InChIInChI=1S/C14H13BrS/c1-9-12(15)6-8-14-7-4-3-5-11(14)10(2)16-13(9)14/h3-7H,8H2,1-2H3
InChIKeyQQBJRAJMPAOIDU-UHFFFAOYSA-N
MW293.23 g/mol
LogP5.08
Rot. Bonds

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

3-bromo-4,6-dimethyl-1H-benzo[c][1]benzothiole (PubChem CID 68878765) has the molecular formula C14H13BrS and a molecular weight of 293.23 g/mol. Its IUPAC name is 3-bromo-4,6-dimethyl-1H-benzo[c][1]benzothiole.

Molecular Properties

Compound Name3-bromo-4,6-dimethyl-1H-benzo[c][1]benzothiole
PubChem CID68878765
Molecular FormulaC14H13BrS
Molecular Weight293.23 g/mol
Exact Mass291.99
IUPAC Name3-bromo-4,6-dimethyl-1H-benzo[c][1]benzothiole
SMILESCC1=C2C=CC=CC23CC=C(Br)C(C)=C3S1
InChIInChI=1S/C14H13BrS/c1-9-12(15)6-8-14-7-4-3-5-11(14)10(2)16-13(9)14/h3-7H,8H2,1-2H3
InChIKeyQQBJRAJMPAOIDU-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.23
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 90761412
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CID 91267391
CID 91267391
CID 91464396
CID 91464396
CID 123179453
CID 123179453
CID 156218332
CID 156218332
CID 172367542
CID 172367542
CID 172367543
CID 172367543

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,6-dimethyl-1H-benzo[c][1]benzothiole?
The IUPAC name of 3-bromo-4,6-dimethyl-1H-benzo[c][1]benzothiole (CID 68878765) is 3-bromo-4,6-dimethyl-1H-benzo[c][1]benzothiole.
What is the SMILES notation for 3-bromo-4,6-dimethyl-1H-benzo[c][1]benzothiole?
The canonical SMILES for 3-bromo-4,6-dimethyl-1H-benzo[c][1]benzothiole is CC1=C2C=CC=CC23CC=C(Br)C(C)=C3S1.
What is the InChIKey of 3-bromo-4,6-dimethyl-1H-benzo[c][1]benzothiole?
The InChIKey is QQBJRAJMPAOIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrS/c1-9-12(15)6-8-14-7-4-3-5-11(14)10(2)16-13(9)14/h3-7H,8H2,1-2H3.
What are the key properties of 3-bromo-4,6-dimethyl-1H-benzo[c][1]benzothiole?
3-bromo-4,6-dimethyl-1H-benzo[c][1]benzothiole has a molecular weight of 293.23 g/mol, XLogP of 5.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,6-dimethyl-1H-benzo[c][1]benzothiole is sourced from PubChem (CID 68878765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).