4-(2-butan-2-yl-4-chlorophenyl)dibenzothiophene

C22H19ClS — CID 144660308

IUPAC4-(2-butan-2-yl-4-chlorophenyl)dibenzothiophene
SMILESCCC(C)c1cc(Cl)ccc1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C22H19ClS/c1-3-14(2)20-13-15(23)11-12-16(20)18-8-6-9-19-17-7-4-5-10-21(17)24-22(18)19/h4-14H,3H2,1-2H3
InChIKeyQQCFGWKAWFBNFM-UHFFFAOYSA-N
MW350.91 g/mol
LogP7.89
Rot. Bonds3

About 4-(2-butan-2-yl-4-chlorophenyl)dibenzothiophene

4-(2-butan-2-yl-4-chlorophenyl)dibenzothiophene (PubChem CID 144660308) has the molecular formula C22H19ClS and a molecular weight of 350.91 g/mol. Its IUPAC name is 4-(2-butan-2-yl-4-chlorophenyl)dibenzothiophene.

Molecular Properties

Compound Name4-(2-butan-2-yl-4-chlorophenyl)dibenzothiophene
PubChem CID144660308
Molecular FormulaC22H19ClS
Molecular Weight350.91 g/mol
Exact Mass350.09
IUPAC Name4-(2-butan-2-yl-4-chlorophenyl)dibenzothiophene
SMILESCCC(C)c1cc(Cl)ccc1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C22H19ClS/c1-3-14(2)20-13-15(23)11-12-16(20)18-8-6-9-19-17-7-4-5-10-21(17)24-22(18)19/h4-14H,3H2,1-2H3
InChIKeyQQCFGWKAWFBNFM-UHFFFAOYSA-N
XLogP7.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.91
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-butan-2-yldibenzothiophene
CID 59503099
4-(4-chloro-2-phenylphenyl)dibenzothiophene
CID 139338092
4-[2-(2-bromophenyl)-4-chlorophenyl]dibenzothiophene
CID 139338091
4-(3-chlorophenyl)dibenzothiophene
CID 118232411
1-chloro-4-(2-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 176824680
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 66684505
19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 90267086
4-(2-bromo-3-chlorophenyl)dibenzothiophene
CID 129023068
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620
2,6-di(dibenzothiophen-4-yl)-4-methylphenol
CID 67087347
3-chloro-6-(3-phenylphenyl)dibenzothiophene
CID 176630456

Frequently Asked Questions

What is the IUPAC name of 4-(2-butan-2-yl-4-chlorophenyl)dibenzothiophene?
The IUPAC name of 4-(2-butan-2-yl-4-chlorophenyl)dibenzothiophene (CID 144660308) is 4-(2-butan-2-yl-4-chlorophenyl)dibenzothiophene.
What is the SMILES notation for 4-(2-butan-2-yl-4-chlorophenyl)dibenzothiophene?
The canonical SMILES for 4-(2-butan-2-yl-4-chlorophenyl)dibenzothiophene is CCC(C)c1cc(Cl)ccc1-c1cccc2c1sc1ccccc12.
What is the InChIKey of 4-(2-butan-2-yl-4-chlorophenyl)dibenzothiophene?
The InChIKey is QQCFGWKAWFBNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClS/c1-3-14(2)20-13-15(23)11-12-16(20)18-8-6-9-19-17-7-4-5-10-21(17)24-22(18)19/h4-14H,3H2,1-2H3.
What are the key properties of 4-(2-butan-2-yl-4-chlorophenyl)dibenzothiophene?
4-(2-butan-2-yl-4-chlorophenyl)dibenzothiophene has a molecular weight of 350.91 g/mol, XLogP of 7.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butan-2-yl-4-chlorophenyl)dibenzothiophene is sourced from PubChem (CID 144660308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).