4-[9-bromo-2-[2-(diethylamino)ethyl]-3-methylbenzo[f][1]benzothiol-4-yl]-2,6-dimethylphenol

C27H30BrNOS — CID 142647897

IUPAC4-[9-bromo-2-[2-(diethylamino)ethyl]-3-methylbenzo[f][1]benzothiol-4-yl]-2,6-dimethylphenol
SMILESCCN(CC)CCc1sc2c(Br)c3ccccc3c(-c3cc(C)c(O)c(C)c3)c2c1C
InChIInChI=1S/C27H30BrNOS/c1-6-29(7-2)13-12-22-18(5)23-24(19-14-16(3)26(30)17(4)15-19)20-10-8-9-11-21(20)25(28)27(23)31-22/h8-11,14-15,30H,6-7,12-13H2,1-5H3
InChIKeyJFBNZBUNYJNGEF-UHFFFAOYSA-N
MW496.51 g/mol
LogP8.00
Rot. Bonds6

About 4-[9-bromo-2-[2-(diethylamino)ethyl]-3-methylbenzo[f][1]benzothiol-4-yl]-2,6-dimethylphenol

4-[9-bromo-2-[2-(diethylamino)ethyl]-3-methylbenzo[f][1]benzothiol-4-yl]-2,6-dimethylphenol (PubChem CID 142647897) has the molecular formula C27H30BrNOS and a molecular weight of 496.51 g/mol. Its IUPAC name is 4-[9-bromo-2-[2-(diethylamino)ethyl]-3-methylbenzo[f][1]benzothiol-4-yl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[9-bromo-2-[2-(diethylamino)ethyl]-3-methylbenzo[f][1]benzothiol-4-yl]-2,6-dimethylphenol
PubChem CID142647897
Molecular FormulaC27H30BrNOS
Molecular Weight496.51 g/mol
Exact Mass495.12
IUPAC Name4-[9-bromo-2-[2-(diethylamino)ethyl]-3-methylbenzo[f][1]benzothiol-4-yl]-2,6-dimethylphenol
SMILESCCN(CC)CCc1sc2c(Br)c3ccccc3c(-c3cc(C)c(O)c(C)c3)c2c1C
InChIInChI=1S/C27H30BrNOS/c1-6-29(7-2)13-12-22-18(5)23-24(19-14-16(3)26(30)17(4)15-19)20-10-8-9-11-21(20)25(28)27(23)31-22/h8-11,14-15,30H,6-7,12-13H2,1-5H3
InChIKeyJFBNZBUNYJNGEF-UHFFFAOYSA-N
XLogP8.00
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[9-bromo-2-[2-(diethylamino)ethyl]-3-methylbenzo[f][1]benzothiol-4-yl]-2,6-dimethylphenol?
The IUPAC name of 4-[9-bromo-2-[2-(diethylamino)ethyl]-3-methylbenzo[f][1]benzothiol-4-yl]-2,6-dimethylphenol (CID 142647897) is 4-[9-bromo-2-[2-(diethylamino)ethyl]-3-methylbenzo[f][1]benzothiol-4-yl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[9-bromo-2-[2-(diethylamino)ethyl]-3-methylbenzo[f][1]benzothiol-4-yl]-2,6-dimethylphenol?
The canonical SMILES for 4-[9-bromo-2-[2-(diethylamino)ethyl]-3-methylbenzo[f][1]benzothiol-4-yl]-2,6-dimethylphenol is CCN(CC)CCc1sc2c(Br)c3ccccc3c(-c3cc(C)c(O)c(C)c3)c2c1C.
What is the InChIKey of 4-[9-bromo-2-[2-(diethylamino)ethyl]-3-methylbenzo[f][1]benzothiol-4-yl]-2,6-dimethylphenol?
The InChIKey is JFBNZBUNYJNGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrNOS/c1-6-29(7-2)13-12-22-18(5)23-24(19-14-16(3)26(30)17(4)15-19)20-10-8-9-11-21(20)25(28)27(23)31-22/h8-11,14-15,30H,6-7,12-13H2,1-5H3.
What are the key properties of 4-[9-bromo-2-[2-(diethylamino)ethyl]-3-methylbenzo[f][1]benzothiol-4-yl]-2,6-dimethylphenol?
4-[9-bromo-2-[2-(diethylamino)ethyl]-3-methylbenzo[f][1]benzothiol-4-yl]-2,6-dimethylphenol has a molecular weight of 496.51 g/mol, XLogP of 8.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-bromo-2-[2-(diethylamino)ethyl]-3-methylbenzo[f][1]benzothiol-4-yl]-2,6-dimethylphenol is sourced from PubChem (CID 142647897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).