2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile

C19H13NS — CID 13248502

IUPAC2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile
SMILESCc1cccc2c1cc(CC#N)c1c3ccccc3sc21
InChIInChI=1S/C19H13NS/c1-12-5-4-7-14-16(12)11-13(9-10-20)18-15-6-2-3-8-17(15)21-19(14)18/h2-8,11H,9H2,1H3
InChIKeyVYUFEBGGULEAAH-UHFFFAOYSA-N
MW287.39 g/mol
LogP5.58
Rot. Bonds1

About 2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile

2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile (PubChem CID 13248502) has the molecular formula C19H13NS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile
PubChem CID13248502
Molecular FormulaC19H13NS
Molecular Weight287.39 g/mol
Exact Mass287.08
IUPAC Name2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile
SMILESCc1cccc2c1cc(CC#N)c1c3ccccc3sc21
InChIInChI=1S/C19H13NS/c1-12-5-4-7-14-16(12)11-13(9-10-20)18-15-6-2-3-8-17(15)21-19(14)18/h2-8,11H,9H2,1H3
InChIKeyVYUFEBGGULEAAH-UHFFFAOYSA-N
XLogP5.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.39
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyldibenzothiophene
CID 23839
6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole
CID 13248498
2-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile
CID 130805533
2-benzyl-6-methyldibenzothiophene
CID 155004541
4,6-dimethyl-5H-[1]benzothiolo[3,2-c]carbazole
CID 167093521
9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 159913663
1-(4-methylnaphthalen-1-yl)dibenzothiophene
CID 156896766
1-[3-(2-methylphenyl)phenyl]dibenzothiophene
CID 146397329
4-bromo-1-methyldibenzothiophene
CID 123624432
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
ethane;4-ethyldibenzothiophene
CID 123227550
4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene
CID 59386402

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile?
The IUPAC name of 2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile (CID 13248502) is 2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile.
What is the SMILES notation for 2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile?
The canonical SMILES for 2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile is Cc1cccc2c1cc(CC#N)c1c3ccccc3sc21.
What is the InChIKey of 2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile?
The InChIKey is VYUFEBGGULEAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NS/c1-12-5-4-7-14-16(12)11-13(9-10-20)18-15-6-2-3-8-17(15)21-19(14)18/h2-8,11H,9H2,1H3.
What are the key properties of 2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile?
2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile has a molecular weight of 287.39 g/mol, XLogP of 5.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile is sourced from PubChem (CID 13248502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).