3-[3-(3-bromo-6-methylcarbazol-9-yl)-2-hydroxypropyl]sulfanylphenol

C22H20BrNO2S — CID 144843267

IUPAC3-[3-(3-bromo-6-methylcarbazol-9-yl)-2-hydroxypropyl]sulfanylphenol
SMILESCc1ccc2c(c1)c1cc(Br)ccc1n2CC(O)CSc1cccc(O)c1
InChIInChI=1S/C22H20BrNO2S/c1-14-5-7-21-19(9-14)20-10-15(23)6-8-22(20)24(21)12-17(26)13-27-18-4-2-3-16(25)11-18/h2-11,17,25-26H,12-13H2,1H3
InChIKeyRDQALVKDDMFMKE-UHFFFAOYSA-N
MW442.38 g/mol
LogP5.72
Rot. Bonds5

About 3-[3-(3-bromo-6-methylcarbazol-9-yl)-2-hydroxypropyl]sulfanylphenol

3-[3-(3-bromo-6-methylcarbazol-9-yl)-2-hydroxypropyl]sulfanylphenol (PubChem CID 144843267) has the molecular formula C22H20BrNO2S and a molecular weight of 442.38 g/mol. Its IUPAC name is 3-[3-(3-bromo-6-methylcarbazol-9-yl)-2-hydroxypropyl]sulfanylphenol.

Molecular Properties

Compound Name3-[3-(3-bromo-6-methylcarbazol-9-yl)-2-hydroxypropyl]sulfanylphenol
PubChem CID144843267
Molecular FormulaC22H20BrNO2S
Molecular Weight442.38 g/mol
Exact Mass441.04
IUPAC Name3-[3-(3-bromo-6-methylcarbazol-9-yl)-2-hydroxypropyl]sulfanylphenol
SMILESCc1ccc2c(c1)c1cc(Br)ccc1n2CC(O)CSc1cccc(O)c1
InChIInChI=1S/C22H20BrNO2S/c1-14-5-7-21-19(9-14)20-10-15(23)6-8-22(20)24(21)12-17(26)13-27-18-4-2-3-16(25)11-18/h2-11,17,25-26H,12-13H2,1H3
InChIKeyRDQALVKDDMFMKE-UHFFFAOYSA-N
XLogP5.72
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.38
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromo-6-methylcarbazol-9-yl)-2-hydroxypropyl]sulfanylphenol?
The IUPAC name of 3-[3-(3-bromo-6-methylcarbazol-9-yl)-2-hydroxypropyl]sulfanylphenol (CID 144843267) is 3-[3-(3-bromo-6-methylcarbazol-9-yl)-2-hydroxypropyl]sulfanylphenol.
What is the SMILES notation for 3-[3-(3-bromo-6-methylcarbazol-9-yl)-2-hydroxypropyl]sulfanylphenol?
The canonical SMILES for 3-[3-(3-bromo-6-methylcarbazol-9-yl)-2-hydroxypropyl]sulfanylphenol is Cc1ccc2c(c1)c1cc(Br)ccc1n2CC(O)CSc1cccc(O)c1.
What is the InChIKey of 3-[3-(3-bromo-6-methylcarbazol-9-yl)-2-hydroxypropyl]sulfanylphenol?
The InChIKey is RDQALVKDDMFMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO2S/c1-14-5-7-21-19(9-14)20-10-15(23)6-8-22(20)24(21)12-17(26)13-27-18-4-2-3-16(25)11-18/h2-11,17,25-26H,12-13H2,1H3.
What are the key properties of 3-[3-(3-bromo-6-methylcarbazol-9-yl)-2-hydroxypropyl]sulfanylphenol?
3-[3-(3-bromo-6-methylcarbazol-9-yl)-2-hydroxypropyl]sulfanylphenol has a molecular weight of 442.38 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromo-6-methylcarbazol-9-yl)-2-hydroxypropyl]sulfanylphenol is sourced from PubChem (CID 144843267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).