4-phenylsulfanyl-3-propan-2-ylidene-1-prop-2-enylazetidin-2-one

C15H17NOS — CID 86134678

IUPAC4-phenylsulfanyl-3-propan-2-ylidene-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)C(=C(C)C)C1Sc1ccccc1
InChIInChI=1S/C15H17NOS/c1-4-10-16-14(17)13(11(2)3)15(16)18-12-8-6-5-7-9-12/h4-9,15H,1,10H2,2-3H3
InChIKeyLKLRIXRGUQAOSY-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.47
Rot. Bonds4

About 4-phenylsulfanyl-3-propan-2-ylidene-1-prop-2-enylazetidin-2-one

4-phenylsulfanyl-3-propan-2-ylidene-1-prop-2-enylazetidin-2-one (PubChem CID 86134678) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 4-phenylsulfanyl-3-propan-2-ylidene-1-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name4-phenylsulfanyl-3-propan-2-ylidene-1-prop-2-enylazetidin-2-one
PubChem CID86134678
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name4-phenylsulfanyl-3-propan-2-ylidene-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)C(=C(C)C)C1Sc1ccccc1
InChIInChI=1S/C15H17NOS/c1-4-10-16-14(17)13(11(2)3)15(16)18-12-8-6-5-7-9-12/h4-9,15H,1,10H2,2-3H3
InChIKeyLKLRIXRGUQAOSY-UHFFFAOYSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, 2-(phenylthio)-N-butyl-N-ethyl-
CID 2164695
Acetamide, N,N-diethyl-2-(phenylthio)-
CID 846787
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CID 25638844
2-Azetidinone, 1-butyl-3-fluoro-3-(phenylthio)-
CID 11807187
3-Methyl-4-phenylsulfanylazetidin-2-one
CID 78070316
1-Ethyl-3-fluoro-3-phenylsulfanylazetidin-2-one
CID 14947675
3-Fluoro-3-phenylsulfanyl-1-propan-2-ylazetidin-2-one
CID 14947676
1-Tert-butyl-3-fluoro-3-phenylsulfanylazetidin-2-one
CID 14947677
1-(Azetidin-1-yl)-2-(2-fluorophenyl)sulfanylethanone
CID 25619084
1-(Azetidin-1-yl)-2-(2,5-difluorophenyl)sulfanylethanone
CID 53518319
1-(Azetidin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone
CID 53521462
N,N-diethyl-3-[(4-fluorophenyl)sulfanyl]propanamide
CID 60635883

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-3-propan-2-ylidene-1-prop-2-enylazetidin-2-one?
The IUPAC name of 4-phenylsulfanyl-3-propan-2-ylidene-1-prop-2-enylazetidin-2-one (CID 86134678) is 4-phenylsulfanyl-3-propan-2-ylidene-1-prop-2-enylazetidin-2-one.
What is the SMILES notation for 4-phenylsulfanyl-3-propan-2-ylidene-1-prop-2-enylazetidin-2-one?
The canonical SMILES for 4-phenylsulfanyl-3-propan-2-ylidene-1-prop-2-enylazetidin-2-one is C=CCN1C(=O)C(=C(C)C)C1Sc1ccccc1.
What is the InChIKey of 4-phenylsulfanyl-3-propan-2-ylidene-1-prop-2-enylazetidin-2-one?
The InChIKey is LKLRIXRGUQAOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-4-10-16-14(17)13(11(2)3)15(16)18-12-8-6-5-7-9-12/h4-9,15H,1,10H2,2-3H3.
What are the key properties of 4-phenylsulfanyl-3-propan-2-ylidene-1-prop-2-enylazetidin-2-one?
4-phenylsulfanyl-3-propan-2-ylidene-1-prop-2-enylazetidin-2-one has a molecular weight of 259.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-3-propan-2-ylidene-1-prop-2-enylazetidin-2-one is sourced from PubChem (CID 86134678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).