1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one

C12H12ClNOS — CID 149163645

IUPAC1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H12ClNOS/c1-2-12(15)14-7-11(8-14)16-10-5-3-9(13)4-6-10/h2-6,11H,1,7-8H2
InChIKeyWXRPDAWIZFNWDK-UHFFFAOYSA-N
MW253.75 g/mol
LogP2.83
Rot. Bonds3

About 1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one

1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one (PubChem CID 149163645) has the molecular formula C12H12ClNOS and a molecular weight of 253.75 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one
PubChem CID149163645
Molecular FormulaC12H12ClNOS
Molecular Weight253.75 g/mol
Exact Mass253.03
IUPAC Name1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H12ClNOS/c1-2-12(15)14-7-11(8-14)16-10-5-3-9(13)4-6-10/h2-6,11H,1,7-8H2
InChIKeyWXRPDAWIZFNWDK-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N,N-dimethylazetidine-1-carboxamide
CID 15053378
N'-[2-(4-chlorophenyl)acetyl]-1-prop-2-enoylpyrrolidine-3-carbohydrazide
CID 166420916
(2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one
CID 99704053
N-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide
CID 166420521
N-[1-(4-chlorophenyl)cyclopentyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413024
1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 127014556
1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid
CID 70446673
1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587269
2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048640
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one
CID 127008920
1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140983

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one (CID 149163645) is 1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Sc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one?
The InChIKey is WXRPDAWIZFNWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNOS/c1-2-12(15)14-7-11(8-14)16-10-5-3-9(13)4-6-10/h2-6,11H,1,7-8H2.
What are the key properties of 1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one?
1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one has a molecular weight of 253.75 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 149163645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).