2-(3-oxopropyl)-3-sulfanylbenzonitrile

C10H9NOS — CID 131118980

IUPAC2-(3-oxopropyl)-3-sulfanylbenzonitrile
SMILESN#Cc1cccc(S)c1CCC=O
InChIInChI=1S/C10H9NOS/c11-7-8-3-1-5-10(13)9(8)4-2-6-12/h1,3,5-6,13H,2,4H2
InChIKeyMATDYELUXCUCIZ-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.98
Rot. Bonds3

About 2-(3-oxopropyl)-3-sulfanylbenzonitrile

2-(3-oxopropyl)-3-sulfanylbenzonitrile (PubChem CID 131118980) has the molecular formula C10H9NOS and a molecular weight of 191.26 g/mol. Its IUPAC name is 2-(3-oxopropyl)-3-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-(3-oxopropyl)-3-sulfanylbenzonitrile
PubChem CID131118980
Molecular FormulaC10H9NOS
Molecular Weight191.26 g/mol
Exact Mass191.04
IUPAC Name2-(3-oxopropyl)-3-sulfanylbenzonitrile
SMILESN#Cc1cccc(S)c1CCC=O
InChIInChI=1S/C10H9NOS/c11-7-8-3-1-5-10(13)9(8)4-2-6-12/h1,3,5-6,13H,2,4H2
InChIKeyMATDYELUXCUCIZ-UHFFFAOYSA-N
XLogP1.98
TPSA40.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxopropyl)-3-sulfanylbenzonitrile?
The IUPAC name of 2-(3-oxopropyl)-3-sulfanylbenzonitrile (CID 131118980) is 2-(3-oxopropyl)-3-sulfanylbenzonitrile.
What is the SMILES notation for 2-(3-oxopropyl)-3-sulfanylbenzonitrile?
The canonical SMILES for 2-(3-oxopropyl)-3-sulfanylbenzonitrile is N#Cc1cccc(S)c1CCC=O.
What is the InChIKey of 2-(3-oxopropyl)-3-sulfanylbenzonitrile?
The InChIKey is MATDYELUXCUCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c11-7-8-3-1-5-10(13)9(8)4-2-6-12/h1,3,5-6,13H,2,4H2.
What are the key properties of 2-(3-oxopropyl)-3-sulfanylbenzonitrile?
2-(3-oxopropyl)-3-sulfanylbenzonitrile has a molecular weight of 191.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxopropyl)-3-sulfanylbenzonitrile is sourced from PubChem (CID 131118980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).