3-sulfanylbenzonitrile

C7H5NS — CID 14795334

IUPAC3-sulfanylbenzonitrile
SMILESN#Cc1cccc(S)c1
InChIInChI=1S/C7H5NS/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
InChIKeyQXUOTIAFDYTLHW-UHFFFAOYSA-N
MW135.19 g/mol
LogP1.85
Rot. Bonds

About 3-sulfanylbenzonitrile

3-sulfanylbenzonitrile (PubChem CID 14795334) has the molecular formula C7H5NS and a molecular weight of 135.19 g/mol. Its IUPAC name is 3-sulfanylbenzonitrile.

Molecular Properties

Compound Name3-sulfanylbenzonitrile
PubChem CID14795334
Molecular FormulaC7H5NS
Molecular Weight135.19 g/mol
Exact Mass135.01
IUPAC Name3-sulfanylbenzonitrile
SMILESN#Cc1cccc(S)c1
InChIInChI=1S/C7H5NS/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
InChIKeyQXUOTIAFDYTLHW-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

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2,6-Difluoro-4-mercapto-benzonitrile
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4-Cyanophenylsulfur pentafluoride
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3-((Trifluoromethyl)sulphanyl)benzonitrile
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4-Sulfanylbenzene-1,3-dicarbonitrile
CID 14795336

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylbenzonitrile?
The IUPAC name of 3-sulfanylbenzonitrile (CID 14795334) is 3-sulfanylbenzonitrile.
What is the SMILES notation for 3-sulfanylbenzonitrile?
The canonical SMILES for 3-sulfanylbenzonitrile is N#Cc1cccc(S)c1.
What is the InChIKey of 3-sulfanylbenzonitrile?
The InChIKey is QXUOTIAFDYTLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS/c8-5-6-2-1-3-7(9)4-6/h1-4,9H.
What are the key properties of 3-sulfanylbenzonitrile?
3-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 3-sulfanylbenzonitrile is sourced from PubChem (CID 14795334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).