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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Related Compounds

6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
CID 140749582
2-(4-octylphenyl)benzo[f][1]benzothiole
CID 90049112
6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58410984
5,11-bis(4-pentylphenyl)tetracene
CID 132571362
10-bromo-2-butylanthracene
CID 155699730
7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene
CID 102525552
9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
CID 122229154
1-bromo-3-(4-butylphenyl)benzene
CID 83666147
4,5-diheptyl-2,7-dinaphthalen-2-ylthieno[3,2-g][1]benzothiole
CID 68615842
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine
CID 122204785
2,6-bis[5-(4-butylphenyl)thiophen-2-yl]pyrazine
CID 59488717

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).