2-methyl-1-(1-sulfanylpyrrolidin-2-yl)propan-1-one

C8H15NOS — CID 170075221

IUPAC2-methyl-1-(1-sulfanylpyrrolidin-2-yl)propan-1-one
SMILESCC(C)C(=O)C1CCCN1S
InChIInChI=1S/C8H15NOS/c1-6(2)8(10)7-4-3-5-9(7)11/h6-7,11H,3-5H2,1-2H3
InChIKeyWYPDBCHAQKKUJK-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.52
Rot. Bonds2

About 2-methyl-1-(1-sulfanylpyrrolidin-2-yl)propan-1-one

2-methyl-1-(1-sulfanylpyrrolidin-2-yl)propan-1-one (PubChem CID 170075221) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 2-methyl-1-(1-sulfanylpyrrolidin-2-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(1-sulfanylpyrrolidin-2-yl)propan-1-one
PubChem CID170075221
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name2-methyl-1-(1-sulfanylpyrrolidin-2-yl)propan-1-one
SMILESCC(C)C(=O)C1CCCN1S
InChIInChI=1S/C8H15NOS/c1-6(2)8(10)7-4-3-5-9(7)11/h6-7,11H,3-5H2,1-2H3
InChIKeyWYPDBCHAQKKUJK-UHFFFAOYSA-N
XLogP1.52
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-methyl-1-(1-sulfanylpyrrolidin-2-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(1-sulfanylpyrrolidin-2-yl)propan-1-one (CID 170075221) is 2-methyl-1-(1-sulfanylpyrrolidin-2-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(1-sulfanylpyrrolidin-2-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(1-sulfanylpyrrolidin-2-yl)propan-1-one is CC(C)C(=O)C1CCCN1S.
What is the InChIKey of 2-methyl-1-(1-sulfanylpyrrolidin-2-yl)propan-1-one?
The InChIKey is WYPDBCHAQKKUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-6(2)8(10)7-4-3-5-9(7)11/h6-7,11H,3-5H2,1-2H3.
What are the key properties of 2-methyl-1-(1-sulfanylpyrrolidin-2-yl)propan-1-one?
2-methyl-1-(1-sulfanylpyrrolidin-2-yl)propan-1-one has a molecular weight of 173.28 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-sulfanylpyrrolidin-2-yl)propan-1-one is sourced from PubChem (CID 170075221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).