3-oxo-2-(2-propylsulfanylethyl)pentanenitrile

C10H17NOS — CID 88902507

IUPAC3-oxo-2-(2-propylsulfanylethyl)pentanenitrile
SMILESCCCSCCC(C#N)C(=O)CC
InChIInChI=1S/C10H17NOS/c1-3-6-13-7-5-9(8-11)10(12)4-2/h9H,3-7H2,1-2H3
InChIKeyAVRPRCSOYLRASK-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.64
Rot. Bonds7

About 3-oxo-2-(2-propylsulfanylethyl)pentanenitrile

3-oxo-2-(2-propylsulfanylethyl)pentanenitrile (PubChem CID 88902507) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is 3-oxo-2-(2-propylsulfanylethyl)pentanenitrile.

Molecular Properties

Compound Name3-oxo-2-(2-propylsulfanylethyl)pentanenitrile
PubChem CID88902507
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name3-oxo-2-(2-propylsulfanylethyl)pentanenitrile
SMILESCCCSCCC(C#N)C(=O)CC
InChIInChI=1S/C10H17NOS/c1-3-6-13-7-5-9(8-11)10(12)4-2/h9H,3-7H2,1-2H3
InChIKeyAVRPRCSOYLRASK-UHFFFAOYSA-N
XLogP2.64
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(2-propylsulfanylethyl)pentanenitrile?
The IUPAC name of 3-oxo-2-(2-propylsulfanylethyl)pentanenitrile (CID 88902507) is 3-oxo-2-(2-propylsulfanylethyl)pentanenitrile.
What is the SMILES notation for 3-oxo-2-(2-propylsulfanylethyl)pentanenitrile?
The canonical SMILES for 3-oxo-2-(2-propylsulfanylethyl)pentanenitrile is CCCSCCC(C#N)C(=O)CC.
What is the InChIKey of 3-oxo-2-(2-propylsulfanylethyl)pentanenitrile?
The InChIKey is AVRPRCSOYLRASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS/c1-3-6-13-7-5-9(8-11)10(12)4-2/h9H,3-7H2,1-2H3.
What are the key properties of 3-oxo-2-(2-propylsulfanylethyl)pentanenitrile?
3-oxo-2-(2-propylsulfanylethyl)pentanenitrile has a molecular weight of 199.32 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(2-propylsulfanylethyl)pentanenitrile is sourced from PubChem (CID 88902507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).