8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole

C23H16S — CID 166880433

IUPAC8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole
SMILESCc1cccc(-c2cccc3c2sc2ccc4ccccc4c23)c1
InChIInChI=1S/C23H16S/c1-15-6-4-8-17(14-15)19-10-5-11-20-22-18-9-3-2-7-16(18)12-13-21(22)24-23(19)20/h2-14H,1H3
InChIKeyJRQJGWUKQKZNMK-UHFFFAOYSA-N
MW324.45 g/mol
LogP7.18
Rot. Bonds1

About 8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole

8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole (PubChem CID 166880433) has the molecular formula C23H16S and a molecular weight of 324.45 g/mol. Its IUPAC name is 8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole
PubChem CID166880433
Molecular FormulaC23H16S
Molecular Weight324.45 g/mol
Exact Mass324.10
IUPAC Name8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole
SMILESCc1cccc(-c2cccc3c2sc2ccc4ccccc4c23)c1
InChIInChI=1S/C23H16S/c1-15-6-4-8-17(14-15)19-10-5-11-20-22-18-9-3-2-7-16(18)12-13-21(22)24-23(19)20/h2-14H,1H3
InChIKeyJRQJGWUKQKZNMK-UHFFFAOYSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

21-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 139469544
11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole
CID 142294051
8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426590
N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline
CID 121261326
3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline
CID 121323447
8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 139506386
8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole
CID 122426698
4-(3-methylphenyl)-1-phenyldibenzothiophene
CID 129266942
2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170201940
1-(3-methylphenyl)naphthalene;2-(3-methylphenyl)naphthalene;2-[3-[3-(3-methylphenyl)phenyl]phenyl]naphthalene
CID 158274717
2-(3-methylphenyl)-5-naphthalen-1-ylthiophene
CID 59500404
4-(3-methylphenyl)dibenzothiophene;4-methyl-6-phenyldibenzothiophene;4-(3-methylphenyl)-6-phenyldibenzothiophene;4-(4-methylphenyl)-6-phenyldibenzothiophene;4-methyl-6-(4-phenylphenyl)dibenzothiophene;4-(3-methylphenyl)-6-(4-phenylphenyl)dibenzothiophene
CID 163715242

Frequently Asked Questions

What is the IUPAC name of 8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole?
The IUPAC name of 8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole (CID 166880433) is 8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole is Cc1cccc(-c2cccc3c2sc2ccc4ccccc4c23)c1.
What is the InChIKey of 8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole?
The InChIKey is JRQJGWUKQKZNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16S/c1-15-6-4-8-17(14-15)19-10-5-11-20-22-18-9-3-2-7-16(18)12-13-21(22)24-23(19)20/h2-14H,1H3.
What are the key properties of 8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole?
8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole has a molecular weight of 324.45 g/mol, XLogP of 7.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 166880433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).