(E)-3-methylsulfanyl-1-pyrazolidin-1-ylprop-2-en-1-one

C7H12N2OS — CID 131233049

IUPAC(E)-3-methylsulfanyl-1-pyrazolidin-1-ylprop-2-en-1-one
SMILESCS/C=C/C(=O)N1CCCN1
InChIInChI=1S/C7H12N2OS/c1-11-6-3-7(10)9-5-2-4-8-9/h3,6,8H,2,4-5H2,1H3/b6-3+
InChIKeyJIESXCLSGGWYKQ-ZZXKWVIFSA-N
MW172.25 g/mol
LogP0.60
Rot. Bonds2

About (E)-3-methylsulfanyl-1-pyrazolidin-1-ylprop-2-en-1-one

(E)-3-methylsulfanyl-1-pyrazolidin-1-ylprop-2-en-1-one (PubChem CID 131233049) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is (E)-3-methylsulfanyl-1-pyrazolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-methylsulfanyl-1-pyrazolidin-1-ylprop-2-en-1-one
PubChem CID131233049
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name(E)-3-methylsulfanyl-1-pyrazolidin-1-ylprop-2-en-1-one
SMILESCS/C=C/C(=O)N1CCCN1
InChIInChI=1S/C7H12N2OS/c1-11-6-3-7(10)9-5-2-4-8-9/h3,6,8H,2,4-5H2,1H3/b6-3+
InChIKeyJIESXCLSGGWYKQ-ZZXKWVIFSA-N
XLogP0.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methylsulfanyl-1-pyrazolidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-methylsulfanyl-1-pyrazolidin-1-ylprop-2-en-1-one (CID 131233049) is (E)-3-methylsulfanyl-1-pyrazolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-methylsulfanyl-1-pyrazolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-methylsulfanyl-1-pyrazolidin-1-ylprop-2-en-1-one is CS/C=C/C(=O)N1CCCN1.
What is the InChIKey of (E)-3-methylsulfanyl-1-pyrazolidin-1-ylprop-2-en-1-one?
The InChIKey is JIESXCLSGGWYKQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-11-6-3-7(10)9-5-2-4-8-9/h3,6,8H,2,4-5H2,1H3/b6-3+.
What are the key properties of (E)-3-methylsulfanyl-1-pyrazolidin-1-ylprop-2-en-1-one?
(E)-3-methylsulfanyl-1-pyrazolidin-1-ylprop-2-en-1-one has a molecular weight of 172.25 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methylsulfanyl-1-pyrazolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 131233049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).