3-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one

C9H15NOS — CID 131197806

IUPAC3-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one
SMILESC=C(CS)CN1CCC(C)C1=O
InChIInChI=1S/C9H15NOS/c1-7(6-12)5-10-4-3-8(2)9(10)11/h8,12H,1,3-6H2,2H3
InChIKeyOYYFCOOTISDMSU-UHFFFAOYSA-N
MW185.29 g/mol
LogP1.34
Rot. Bonds3

About 3-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one

3-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one (PubChem CID 131197806) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 3-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one
PubChem CID131197806
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name3-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one
SMILESC=C(CS)CN1CCC(C)C1=O
InChIInChI=1S/C9H15NOS/c1-7(6-12)5-10-4-3-8(2)9(10)11/h8,12H,1,3-6H2,2H3
InChIKeyOYYFCOOTISDMSU-UHFFFAOYSA-N
XLogP1.34
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one?
The IUPAC name of 3-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one (CID 131197806) is 3-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one.
What is the SMILES notation for 3-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one?
The canonical SMILES for 3-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one is C=C(CS)CN1CCC(C)C1=O.
What is the InChIKey of 3-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one?
The InChIKey is OYYFCOOTISDMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-7(6-12)5-10-4-3-8(2)9(10)11/h8,12H,1,3-6H2,2H3.
What are the key properties of 3-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one?
3-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one has a molecular weight of 185.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one is sourced from PubChem (CID 131197806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).