1-[3-(1-sulfanylethyl)pyrrolidin-1-yl]ethanone

C8H15NOS — CID 57029786

IUPAC1-[3-(1-sulfanylethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(C)S)C1
InChIInChI=1S/C8H15NOS/c1-6(11)8-3-4-9(5-8)7(2)10/h6,8,11H,3-5H2,1-2H3
InChIKeyZNMGHKRBNKVFMO-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.17
Rot. Bonds1

About 1-[3-(1-sulfanylethyl)pyrrolidin-1-yl]ethanone

1-[3-(1-sulfanylethyl)pyrrolidin-1-yl]ethanone (PubChem CID 57029786) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 1-[3-(1-sulfanylethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1-sulfanylethyl)pyrrolidin-1-yl]ethanone
PubChem CID57029786
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name1-[3-(1-sulfanylethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(C)S)C1
InChIInChI=1S/C8H15NOS/c1-6(11)8-3-4-9(5-8)7(2)10/h6,8,11H,3-5H2,1-2H3
InChIKeyZNMGHKRBNKVFMO-UHFFFAOYSA-N
XLogP1.17
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.17
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-[3-(1-sulfanylethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-(1-sulfanylethyl)pyrrolidin-1-yl]ethanone (CID 57029786) is 1-[3-(1-sulfanylethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(1-sulfanylethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(1-sulfanylethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(C(C)S)C1.
What is the InChIKey of 1-[3-(1-sulfanylethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZNMGHKRBNKVFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-6(11)8-3-4-9(5-8)7(2)10/h6,8,11H,3-5H2,1-2H3.
What are the key properties of 1-[3-(1-sulfanylethyl)pyrrolidin-1-yl]ethanone?
1-[3-(1-sulfanylethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 173.28 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-sulfanylethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 57029786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).