4-(5-sulfanylnaphthalen-2-yl)benzonitrile

C17H11NS — CID 145334056

IUPAC4-(5-sulfanylnaphthalen-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(S)cccc3c2)cc1
InChIInChI=1S/C17H11NS/c18-11-12-4-6-13(7-5-12)14-8-9-16-15(10-14)2-1-3-17(16)19/h1-10,19H
InChIKeyMMTXOAMLZNKPOT-UHFFFAOYSA-N
MW261.35 g/mol
LogP4.67
Rot. Bonds1

About 4-(5-sulfanylnaphthalen-2-yl)benzonitrile

4-(5-sulfanylnaphthalen-2-yl)benzonitrile (PubChem CID 145334056) has the molecular formula C17H11NS and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-(5-sulfanylnaphthalen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-sulfanylnaphthalen-2-yl)benzonitrile
PubChem CID145334056
Molecular FormulaC17H11NS
Molecular Weight261.35 g/mol
Exact Mass261.06
IUPAC Name4-(5-sulfanylnaphthalen-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(S)cccc3c2)cc1
InChIInChI=1S/C17H11NS/c18-11-12-4-6-13(7-5-12)14-8-9-16-15(10-14)2-1-3-17(16)19/h1-10,19H
InChIKeyMMTXOAMLZNKPOT-UHFFFAOYSA-N
XLogP4.67
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

azulene-6-carbonitrile
CID 91533837
4-anthracen-1-ylbenzonitrile
CID 151714314
4-phenanthren-9-ylbenzonitrile
CID 89027020
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 155456746
4-[6-[5-(2,6-dipyridin-2-yl-4-pyridinyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 146654056
4-[6-(4-cyanophenyl)-9,10-diphenylanthracen-2-yl]benzonitrile
CID 89036096
4-(6,9,10-triphenylanthracen-2-yl)benzonitrile
CID 89026925
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile
CID 89036157
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757
4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile
CID 134317916

Frequently Asked Questions

What is the IUPAC name of 4-(5-sulfanylnaphthalen-2-yl)benzonitrile?
The IUPAC name of 4-(5-sulfanylnaphthalen-2-yl)benzonitrile (CID 145334056) is 4-(5-sulfanylnaphthalen-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-sulfanylnaphthalen-2-yl)benzonitrile?
The canonical SMILES for 4-(5-sulfanylnaphthalen-2-yl)benzonitrile is N#Cc1ccc(-c2ccc3c(S)cccc3c2)cc1.
What is the InChIKey of 4-(5-sulfanylnaphthalen-2-yl)benzonitrile?
The InChIKey is MMTXOAMLZNKPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NS/c18-11-12-4-6-13(7-5-12)14-8-9-16-15(10-14)2-1-3-17(16)19/h1-10,19H.
What are the key properties of 4-(5-sulfanylnaphthalen-2-yl)benzonitrile?
4-(5-sulfanylnaphthalen-2-yl)benzonitrile has a molecular weight of 261.35 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-sulfanylnaphthalen-2-yl)benzonitrile is sourced from PubChem (CID 145334056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).