4-(2-sulfanylethynyl)benzonitrile

C9H5NS — CID 101453739

IUPAC4-(2-sulfanylethynyl)benzonitrile
SMILESN#Cc1ccc(C#CS)cc1
InChIInChI=1S/C9H5NS/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H
InChIKeyLNNULANPGQGMQG-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.80
Rot. Bonds

About 4-(2-sulfanylethynyl)benzonitrile

4-(2-sulfanylethynyl)benzonitrile (PubChem CID 101453739) has the molecular formula C9H5NS and a molecular weight of 159.21 g/mol. Its IUPAC name is 4-(2-sulfanylethynyl)benzonitrile.

Molecular Properties

Compound Name4-(2-sulfanylethynyl)benzonitrile
PubChem CID101453739
Molecular FormulaC9H5NS
Molecular Weight159.21 g/mol
Exact Mass159.01
IUPAC Name4-(2-sulfanylethynyl)benzonitrile
SMILESN#Cc1ccc(C#CS)cc1
InChIInChI=1S/C9H5NS/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H
InChIKeyLNNULANPGQGMQG-UHFFFAOYSA-N
XLogP1.80
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;benzene-1,4-dicarbonitrile
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4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
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4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile
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4-(3-bromoprop-1-ynyl)benzonitrile
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2-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-[3-methylidene-5-[4-(2-sulfanylethynyl)phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]penta-1,4-diynyl]phenyl]ethynethiol
CID 102036084
4-[4-(2-trimethylsilylethynyl)phenyl]benzonitrile
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bis(4-cyanophenyl)iodanium chloride
CID 172735512
4-hydroxysulfanylbenzonitrile
CID 67172799
4-(8-trimethylsilylocta-1,3,5,7-tetraynyl)benzonitrile
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4-amino(13C)benzonitrile
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CID 139265768
CID 139265768
4-hydroxybenzonitrile
CID 53435365

Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfanylethynyl)benzonitrile?
The IUPAC name of 4-(2-sulfanylethynyl)benzonitrile (CID 101453739) is 4-(2-sulfanylethynyl)benzonitrile.
What is the SMILES notation for 4-(2-sulfanylethynyl)benzonitrile?
The canonical SMILES for 4-(2-sulfanylethynyl)benzonitrile is N#Cc1ccc(C#CS)cc1.
What is the InChIKey of 4-(2-sulfanylethynyl)benzonitrile?
The InChIKey is LNNULANPGQGMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NS/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H.
What are the key properties of 4-(2-sulfanylethynyl)benzonitrile?
4-(2-sulfanylethynyl)benzonitrile has a molecular weight of 159.21 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylethynyl)benzonitrile is sourced from PubChem (CID 101453739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).