5-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrrolidin-2-one

C12H17NOS — CID 104687215

IUPAC5-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrrolidin-2-one
SMILESCCc1ccc(CC2(C)CCC(=O)N2)s1
InChIInChI=1S/C12H17NOS/c1-3-9-4-5-10(15-9)8-12(2)7-6-11(14)13-12/h4-5H,3,6-8H2,1-2H3,(H,13,14)
InChIKeyGIHVMTLBWOLXDL-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.52
Rot. Bonds3

About 5-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrrolidin-2-one

5-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrrolidin-2-one (PubChem CID 104687215) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 5-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrrolidin-2-one
PubChem CID104687215
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name5-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrrolidin-2-one
SMILESCCc1ccc(CC2(C)CCC(=O)N2)s1
InChIInChI=1S/C12H17NOS/c1-3-9-4-5-10(15-9)8-12(2)7-6-11(14)13-12/h4-5H,3,6-8H2,1-2H3,(H,13,14)
InChIKeyGIHVMTLBWOLXDL-UHFFFAOYSA-N
XLogP2.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 5-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrrolidin-2-one (CID 104687215) is 5-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 5-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 5-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrrolidin-2-one is CCc1ccc(CC2(C)CCC(=O)N2)s1.
What is the InChIKey of 5-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrrolidin-2-one?
The InChIKey is GIHVMTLBWOLXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-9-4-5-10(15-9)8-12(2)7-6-11(14)13-12/h4-5H,3,6-8H2,1-2H3,(H,13,14).
What are the key properties of 5-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrrolidin-2-one?
5-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrrolidin-2-one has a molecular weight of 223.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 104687215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).