1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one

C8H15NOS — CID 123989065

IUPAC1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one
SMILESCCC(=O)N1CCC(C)(S)C1
InChIInChI=1S/C8H15NOS/c1-3-7(10)9-5-4-8(2,11)6-9/h11H,3-6H2,1-2H3
InChIKeySIYXOJHXSYIUQK-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.32
Rot. Bonds1

About 1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one

1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one (PubChem CID 123989065) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one
PubChem CID123989065
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one
SMILESCCC(=O)N1CCC(C)(S)C1
InChIInChI=1S/C8H15NOS/c1-3-7(10)9-5-4-8(2,11)6-9/h11H,3-6H2,1-2H3
InChIKeySIYXOJHXSYIUQK-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
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-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one (CID 123989065) is 1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one is CCC(=O)N1CCC(C)(S)C1.
What is the InChIKey of 1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one?
The InChIKey is SIYXOJHXSYIUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-3-7(10)9-5-4-8(2,11)6-9/h11H,3-6H2,1-2H3.
What are the key properties of 1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one?
1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one has a molecular weight of 173.28 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3-sulfanylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 123989065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).