1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one

C7H11NOS — CID 138538887

IUPAC1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](S)C1
InChIInChI=1S/C7H11NOS/c1-2-7(9)8-4-3-6(10)5-8/h2,6,10H,1,3-5H2/t6-/m0/s1
InChIKeyCUEJPSBWRIIXIS-LURJTMIESA-N
MW157.24 g/mol
LogP0.70
Rot. Bonds1

About 1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 138538887) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is 1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID138538887
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC Name1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](S)C1
InChIInChI=1S/C7H11NOS/c1-2-7(9)8-4-3-6(10)5-8/h2,6,10H,1,3-5H2/t6-/m0/s1
InChIKeyCUEJPSBWRIIXIS-LURJTMIESA-N
XLogP0.70
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one (CID 138538887) is 1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](S)C1.
What is the InChIKey of 1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is CUEJPSBWRIIXIS-LURJTMIESA-N. The full InChI is InChI=1S/C7H11NOS/c1-2-7(9)8-4-3-6(10)5-8/h2,6,10H,1,3-5H2/t6-/m0/s1.
What are the key properties of 1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 157.24 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138538887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).