4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile

C21H19NS — CID 15474608

IUPAC4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile
SMILESCCCCSc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIInChI=1S/C21H19NS/c1-2-3-12-23-21-11-10-19-13-18(8-9-20(19)14-21)17-6-4-16(15-22)5-7-17/h4-11,13-14H,2-3,12H2,1H3
InChIKeyZSJWQGSEVHRPEK-UHFFFAOYSA-N
MW317.46 g/mol
LogP6.27
Rot. Bonds5

About 4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile

4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile (PubChem CID 15474608) has the molecular formula C21H19NS and a molecular weight of 317.46 g/mol. Its IUPAC name is 4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile
PubChem CID15474608
Molecular FormulaC21H19NS
Molecular Weight317.46 g/mol
Exact Mass317.12
IUPAC Name4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile
SMILESCCCCSc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIInChI=1S/C21H19NS/c1-2-3-12-23-21-11-10-19-13-18(8-9-20(19)14-21)17-6-4-16(15-22)5-7-17/h4-11,13-14H,2-3,12H2,1H3
InChIKeyZSJWQGSEVHRPEK-UHFFFAOYSA-N
XLogP6.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.46
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
(4-cyanophenyl) 6-butylsulfanylnaphthalene-2-carbodithioate
CID 15474615
4-(6-nonylnaphthalen-2-yl)benzonitrile
CID 631985
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile
CID 134083974
4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile
CID 43290018
methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
CID 54377298
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
4-[4-(4-oct-3-ynoxyphenyl)phenyl]benzonitrile
CID 101464591
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile
CID 169396556

Frequently Asked Questions

What is the IUPAC name of 4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile?
The IUPAC name of 4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile (CID 15474608) is 4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile.
What is the SMILES notation for 4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile?
The canonical SMILES for 4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile is CCCCSc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1.
What is the InChIKey of 4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile?
The InChIKey is ZSJWQGSEVHRPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NS/c1-2-3-12-23-21-11-10-19-13-18(8-9-20(19)14-21)17-6-4-16(15-22)5-7-17/h4-11,13-14H,2-3,12H2,1H3.
What are the key properties of 4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile?
4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile has a molecular weight of 317.46 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile is sourced from PubChem (CID 15474608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).