2-methyl-3-pyrrolidin-1-yl-2H-thiophen-5-one

C9H13NOS — CID 15550739

IUPAC2-methyl-3-pyrrolidin-1-yl-2H-thiophen-5-one
SMILESCC1SC(=O)C=C1N1CCCC1
InChIInChI=1S/C9H13NOS/c1-7-8(6-9(11)12-7)10-4-2-3-5-10/h6-7H,2-5H2,1H3
InChIKeySVECHFQIRCYKKI-UHFFFAOYSA-N
MW183.28 g/mol
LogP1.63
Rot. Bonds1

About 2-methyl-3-pyrrolidin-1-yl-2H-thiophen-5-one

2-methyl-3-pyrrolidin-1-yl-2H-thiophen-5-one (PubChem CID 15550739) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-methyl-3-pyrrolidin-1-yl-2H-thiophen-5-one.

Molecular Properties

Compound Name2-methyl-3-pyrrolidin-1-yl-2H-thiophen-5-one
PubChem CID15550739
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name2-methyl-3-pyrrolidin-1-yl-2H-thiophen-5-one
SMILESCC1SC(=O)C=C1N1CCCC1
InChIInChI=1S/C9H13NOS/c1-7-8(6-9(11)12-7)10-4-2-3-5-10/h6-7H,2-5H2,1H3
InChIKeySVECHFQIRCYKKI-UHFFFAOYSA-N
XLogP1.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-pyrrolidin-1-yl-2H-thiophen-5-one?
The IUPAC name of 2-methyl-3-pyrrolidin-1-yl-2H-thiophen-5-one (CID 15550739) is 2-methyl-3-pyrrolidin-1-yl-2H-thiophen-5-one.
What is the SMILES notation for 2-methyl-3-pyrrolidin-1-yl-2H-thiophen-5-one?
The canonical SMILES for 2-methyl-3-pyrrolidin-1-yl-2H-thiophen-5-one is CC1SC(=O)C=C1N1CCCC1.
What is the InChIKey of 2-methyl-3-pyrrolidin-1-yl-2H-thiophen-5-one?
The InChIKey is SVECHFQIRCYKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-7-8(6-9(11)12-7)10-4-2-3-5-10/h6-7H,2-5H2,1H3.
What are the key properties of 2-methyl-3-pyrrolidin-1-yl-2H-thiophen-5-one?
2-methyl-3-pyrrolidin-1-yl-2H-thiophen-5-one has a molecular weight of 183.28 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-pyrrolidin-1-yl-2H-thiophen-5-one is sourced from PubChem (CID 15550739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).