4-sulfanylbenzonitrile

C7H5NS — CID 585058

IUPAC4-sulfanylbenzonitrile
SMILESN#Cc1ccc(S)cc1
InChIInChI=1S/C7H5NS/c8-5-6-1-3-7(9)4-2-6/h1-4,9H
InChIKeyMVPUXVBBHWUOFS-UHFFFAOYSA-N
MW135.19 g/mol
LogP1.85
Rot. Bonds

About 4-sulfanylbenzonitrile

4-sulfanylbenzonitrile (PubChem CID 585058) has the molecular formula C7H5NS and a molecular weight of 135.19 g/mol. Its IUPAC name is 4-sulfanylbenzonitrile.

Molecular Properties

Compound Name4-sulfanylbenzonitrile
PubChem CID585058
Molecular FormulaC7H5NS
Molecular Weight135.19 g/mol
Exact Mass135.01
IUPAC Name4-sulfanylbenzonitrile
SMILESN#Cc1ccc(S)cc1
InChIInChI=1S/C7H5NS/c8-5-6-1-3-7(9)4-2-6/h1-4,9H
InChIKeyMVPUXVBBHWUOFS-UHFFFAOYSA-N
XLogP1.85
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 51.85
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

Benzonitrile
CID 7505
4-Methylbenzenethiol
CID 7811
4-Cyanobenzenesulfonyl chloride
CID 39497
4-(Methylthio)benzonitrile
CID 590960
2,5-Difluoro-4-mercapto-benzonitrile
CID 91874425
4-((Trifluoromethyl)sulfanyl)benzonitrile
CID 2779343
2-Mercaptobenzonitrile
CID 11018926
3-Sulfanylbenzonitrile
CID 14795334
4-(Tert-butylsulfanyl)benzonitrile
CID 14950093
Benzonitrile-d5
CID 16213528
4-(Ethylsulfanyl)benzonitrile
CID 21262891
2-{[4-(Methylsulfanyl)phenyl]methylidene}propanedinitrile
CID 710163

Frequently Asked Questions

What is the IUPAC name of 4-sulfanylbenzonitrile?
The IUPAC name of 4-sulfanylbenzonitrile (CID 585058) is 4-sulfanylbenzonitrile.
What is the SMILES notation for 4-sulfanylbenzonitrile?
The canonical SMILES for 4-sulfanylbenzonitrile is N#Cc1ccc(S)cc1.
What is the InChIKey of 4-sulfanylbenzonitrile?
The InChIKey is MVPUXVBBHWUOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS/c8-5-6-1-3-7(9)4-2-6/h1-4,9H.
What are the key properties of 4-sulfanylbenzonitrile?
4-sulfanylbenzonitrile has a molecular weight of 135.19 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylbenzonitrile is sourced from PubChem (CID 585058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).