1-methyl-4-(1-sulfanylethyl)pyrrolidin-2-one

C7H13NOS — CID 143964329

IUPAC1-methyl-4-(1-sulfanylethyl)pyrrolidin-2-one
SMILESCC(S)C1CC(=O)N(C)C1
InChIInChI=1S/C7H13NOS/c1-5(10)6-3-7(9)8(2)4-6/h5-6,10H,3-4H2,1-2H3
InChIKeyHETYUYDEMJQMJZ-UHFFFAOYSA-N
MW159.25 g/mol
LogP0.78
Rot. Bonds1

About 1-methyl-4-(1-sulfanylethyl)pyrrolidin-2-one

1-methyl-4-(1-sulfanylethyl)pyrrolidin-2-one (PubChem CID 143964329) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 1-methyl-4-(1-sulfanylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-methyl-4-(1-sulfanylethyl)pyrrolidin-2-one
PubChem CID143964329
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name1-methyl-4-(1-sulfanylethyl)pyrrolidin-2-one
SMILESCC(S)C1CC(=O)N(C)C1
InChIInChI=1S/C7H13NOS/c1-5(10)6-3-7(9)8(2)4-6/h5-6,10H,3-4H2,1-2H3
InChIKeyHETYUYDEMJQMJZ-UHFFFAOYSA-N
XLogP0.78
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-sulfanylethyl)pyrrolidin-2-one?
The IUPAC name of 1-methyl-4-(1-sulfanylethyl)pyrrolidin-2-one (CID 143964329) is 1-methyl-4-(1-sulfanylethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-methyl-4-(1-sulfanylethyl)pyrrolidin-2-one?
The canonical SMILES for 1-methyl-4-(1-sulfanylethyl)pyrrolidin-2-one is CC(S)C1CC(=O)N(C)C1.
What is the InChIKey of 1-methyl-4-(1-sulfanylethyl)pyrrolidin-2-one?
The InChIKey is HETYUYDEMJQMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-5(10)6-3-7(9)8(2)4-6/h5-6,10H,3-4H2,1-2H3.
What are the key properties of 1-methyl-4-(1-sulfanylethyl)pyrrolidin-2-one?
1-methyl-4-(1-sulfanylethyl)pyrrolidin-2-one has a molecular weight of 159.25 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-sulfanylethyl)pyrrolidin-2-one is sourced from PubChem (CID 143964329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).