4-bromo-2-(4-butylphenyl)benzo[g][1]benzothiole

C22H19BrS — CID 132523732

IUPAC4-bromo-2-(4-butylphenyl)benzo[g][1]benzothiole
SMILESCCCCc1ccc(-c2cc3c(Br)cc4ccccc4c3s2)cc1
InChIInChI=1S/C22H19BrS/c1-2-3-6-15-9-11-16(12-10-15)21-14-19-20(23)13-17-7-4-5-8-18(17)22(19)24-21/h4-5,7-14H,2-3,6H2,1H3
InChIKeyCYANAYUMYUALNF-UHFFFAOYSA-N
MW395.37 g/mol
LogP7.83
Rot. Bonds4

About 4-bromo-2-(4-butylphenyl)benzo[g][1]benzothiole

4-bromo-2-(4-butylphenyl)benzo[g][1]benzothiole (PubChem CID 132523732) has the molecular formula C22H19BrS and a molecular weight of 395.37 g/mol. Its IUPAC name is 4-bromo-2-(4-butylphenyl)benzo[g][1]benzothiole.

Molecular Properties

Compound Name4-bromo-2-(4-butylphenyl)benzo[g][1]benzothiole
PubChem CID132523732
Molecular FormulaC22H19BrS
Molecular Weight395.37 g/mol
Exact Mass394.04
IUPAC Name4-bromo-2-(4-butylphenyl)benzo[g][1]benzothiole
SMILESCCCCc1ccc(-c2cc3c(Br)cc4ccccc4c3s2)cc1
InChIInChI=1S/C22H19BrS/c1-2-3-6-15-9-11-16(12-10-15)21-14-19-20(23)13-17-7-4-5-8-18(17)22(19)24-21/h4-5,7-14H,2-3,6H2,1H3
InChIKeyCYANAYUMYUALNF-UHFFFAOYSA-N
XLogP7.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.37
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-butylphenyl)benzo[g][1]benzothiole?
The IUPAC name of 4-bromo-2-(4-butylphenyl)benzo[g][1]benzothiole (CID 132523732) is 4-bromo-2-(4-butylphenyl)benzo[g][1]benzothiole.
What is the SMILES notation for 4-bromo-2-(4-butylphenyl)benzo[g][1]benzothiole?
The canonical SMILES for 4-bromo-2-(4-butylphenyl)benzo[g][1]benzothiole is CCCCc1ccc(-c2cc3c(Br)cc4ccccc4c3s2)cc1.
What is the InChIKey of 4-bromo-2-(4-butylphenyl)benzo[g][1]benzothiole?
The InChIKey is CYANAYUMYUALNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrS/c1-2-3-6-15-9-11-16(12-10-15)21-14-19-20(23)13-17-7-4-5-8-18(17)22(19)24-21/h4-5,7-14H,2-3,6H2,1H3.
What are the key properties of 4-bromo-2-(4-butylphenyl)benzo[g][1]benzothiole?
4-bromo-2-(4-butylphenyl)benzo[g][1]benzothiole has a molecular weight of 395.37 g/mol, XLogP of 7.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-butylphenyl)benzo[g][1]benzothiole is sourced from PubChem (CID 132523732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).