4-naphtho[1,2-b][1]benzothiol-5-ylphenol

C22H14OS — CID 132532889

IUPAC4-naphtho[1,2-b][1]benzothiol-5-ylphenol
SMILESOc1ccc(-c2cc3c4ccccc4sc3c3ccccc23)cc1
InChIInChI=1S/C22H14OS/c23-15-11-9-14(10-12-15)19-13-20-17-6-3-4-8-21(17)24-22(20)18-7-2-1-5-16(18)19/h1-13,23H
InChIKeyDFXCBOSARYQJBG-UHFFFAOYSA-N
MW326.42 g/mol
LogP6.58
Rot. Bonds1

About 4-naphtho[1,2-b][1]benzothiol-5-ylphenol

4-naphtho[1,2-b][1]benzothiol-5-ylphenol (PubChem CID 132532889) has the molecular formula C22H14OS and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-naphtho[1,2-b][1]benzothiol-5-ylphenol.

Molecular Properties

Compound Name4-naphtho[1,2-b][1]benzothiol-5-ylphenol
PubChem CID132532889
Molecular FormulaC22H14OS
Molecular Weight326.42 g/mol
Exact Mass326.08
IUPAC Name4-naphtho[1,2-b][1]benzothiol-5-ylphenol
SMILESOc1ccc(-c2cc3c4ccccc4sc3c3ccccc23)cc1
InChIInChI=1S/C22H14OS/c23-15-11-9-14(10-12-15)19-13-20-17-6-3-4-8-21(17)24-22(20)18-7-2-1-5-16(18)19/h1-13,23H
InChIKeyDFXCBOSARYQJBG-UHFFFAOYSA-N
XLogP6.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine
CID 169280531
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
CID 169280619
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130186438
16-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186367
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3,22-dithiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
CID 163750680
5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole
CID 122426213
2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine
CID 154595775
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline
CID 155318247

Frequently Asked Questions

What is the IUPAC name of 4-naphtho[1,2-b][1]benzothiol-5-ylphenol?
The IUPAC name of 4-naphtho[1,2-b][1]benzothiol-5-ylphenol (CID 132532889) is 4-naphtho[1,2-b][1]benzothiol-5-ylphenol.
What is the SMILES notation for 4-naphtho[1,2-b][1]benzothiol-5-ylphenol?
The canonical SMILES for 4-naphtho[1,2-b][1]benzothiol-5-ylphenol is Oc1ccc(-c2cc3c4ccccc4sc3c3ccccc23)cc1.
What is the InChIKey of 4-naphtho[1,2-b][1]benzothiol-5-ylphenol?
The InChIKey is DFXCBOSARYQJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14OS/c23-15-11-9-14(10-12-15)19-13-20-17-6-3-4-8-21(17)24-22(20)18-7-2-1-5-16(18)19/h1-13,23H.
What are the key properties of 4-naphtho[1,2-b][1]benzothiol-5-ylphenol?
4-naphtho[1,2-b][1]benzothiol-5-ylphenol has a molecular weight of 326.42 g/mol, XLogP of 6.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphtho[1,2-b][1]benzothiol-5-ylphenol is sourced from PubChem (CID 132532889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).