5-acetyl-2-sulfanylbenzonitrile

C9H7NOS — CID 22351660

IUPAC5-acetyl-2-sulfanylbenzonitrile
SMILESCC(=O)c1ccc(S)c(C#N)c1
InChIInChI=1S/C9H7NOS/c1-6(11)7-2-3-9(12)8(4-7)5-10/h2-4,12H,1H3
InChIKeyQUEQOMZJWZTAJR-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.05
Rot. Bonds1

About 5-acetyl-2-sulfanylbenzonitrile

5-acetyl-2-sulfanylbenzonitrile (PubChem CID 22351660) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 5-acetyl-2-sulfanylbenzonitrile.

Molecular Properties

Compound Name5-acetyl-2-sulfanylbenzonitrile
PubChem CID22351660
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name5-acetyl-2-sulfanylbenzonitrile
SMILESCC(=O)c1ccc(S)c(C#N)c1
InChIInChI=1S/C9H7NOS/c1-6(11)7-2-3-9(12)8(4-7)5-10/h2-4,12H,1H3
InChIKeyQUEQOMZJWZTAJR-UHFFFAOYSA-N
XLogP2.05
TPSA40.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3,4-bis(sulfanyl)phenyl]ethanone
CID 158371144
sodium 1-(3-methyl-4-sulfanylphenyl)ethanone
CID 22351836
5-acetyl-2-sulfanylbenzamide
CID 22351950
3-cyano-4-methylbenzoic acid
CID 10012188
sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride
CID 22351930
N-(3,4-dicyanophenyl)acetamide
CID 12938829
5-acetyl-2,3-dichlorobenzonitrile
CID 171007860
2,6-diacetylquinoline-4-carbonitrile
CID 86028072
1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone
CID 169486863
3-cyano-4-(methylamino)benzoic acid
CID 131012409
N-(3-cyano-4-methylphenyl)acetamide
CID 130011949
acetic acid;1-(4-sulfanylphenyl)ethanone
CID 21280613

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-sulfanylbenzonitrile?
The IUPAC name of 5-acetyl-2-sulfanylbenzonitrile (CID 22351660) is 5-acetyl-2-sulfanylbenzonitrile.
What is the SMILES notation for 5-acetyl-2-sulfanylbenzonitrile?
The canonical SMILES for 5-acetyl-2-sulfanylbenzonitrile is CC(=O)c1ccc(S)c(C#N)c1.
What is the InChIKey of 5-acetyl-2-sulfanylbenzonitrile?
The InChIKey is QUEQOMZJWZTAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c1-6(11)7-2-3-9(12)8(4-7)5-10/h2-4,12H,1H3.
What are the key properties of 5-acetyl-2-sulfanylbenzonitrile?
5-acetyl-2-sulfanylbenzonitrile has a molecular weight of 177.23 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-sulfanylbenzonitrile is sourced from PubChem (CID 22351660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).