2-propylsulfinylbut-2-enedinitrile

C7H8N2OS — CID 123498747

IUPAC2-propylsulfinylbut-2-enedinitrile
SMILESCCCS(=O)C(C#N)=CC#N
InChIInChI=1S/C7H8N2OS/c1-2-5-11(10)7(6-9)3-4-8/h3H,2,5H2,1H3
InChIKeyAWGCRLINWOBIGH-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.08
Rot. Bonds3

About 2-propylsulfinylbut-2-enedinitrile

2-propylsulfinylbut-2-enedinitrile (PubChem CID 123498747) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 2-propylsulfinylbut-2-enedinitrile.

Molecular Properties

Compound Name2-propylsulfinylbut-2-enedinitrile
PubChem CID123498747
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name2-propylsulfinylbut-2-enedinitrile
SMILESCCCS(=O)C(C#N)=CC#N
InChIInChI=1S/C7H8N2OS/c1-2-5-11(10)7(6-9)3-4-8/h3H,2,5H2,1H3
InChIKeyAWGCRLINWOBIGH-UHFFFAOYSA-N
XLogP1.08
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propylsulfinylbut-2-enedinitrile?
The IUPAC name of 2-propylsulfinylbut-2-enedinitrile (CID 123498747) is 2-propylsulfinylbut-2-enedinitrile.
What is the SMILES notation for 2-propylsulfinylbut-2-enedinitrile?
The canonical SMILES for 2-propylsulfinylbut-2-enedinitrile is CCCS(=O)C(C#N)=CC#N.
What is the InChIKey of 2-propylsulfinylbut-2-enedinitrile?
The InChIKey is AWGCRLINWOBIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-2-5-11(10)7(6-9)3-4-8/h3H,2,5H2,1H3.
What are the key properties of 2-propylsulfinylbut-2-enedinitrile?
2-propylsulfinylbut-2-enedinitrile has a molecular weight of 168.22 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfinylbut-2-enedinitrile is sourced from PubChem (CID 123498747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).