1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone

C11H13NOS — CID 18792641

IUPAC1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone
SMILESO=C(CN1CC(S)C1)c1ccccc1
InChIInChI=1S/C11H13NOS/c13-11(8-12-6-10(14)7-12)9-4-2-1-3-5-9/h1-5,10,14H,6-8H2
InChIKeyRKEOJLBPLQCHGN-UHFFFAOYSA-N
MW207.30 g/mol
LogP1.48
Rot. Bonds3

About 1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone

1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone (PubChem CID 18792641) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone
PubChem CID18792641
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone
SMILESO=C(CN1CC(S)C1)c1ccccc1
InChIInChI=1S/C11H13NOS/c13-11(8-12-6-10(14)7-12)9-4-2-1-3-5-9/h1-5,10,14H,6-8H2
InChIKeyRKEOJLBPLQCHGN-UHFFFAOYSA-N
XLogP1.48
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethanone
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2-[3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethanone
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2-(2,6-dimethylmorpholin-4-yl)-1-(4-phenylphenyl)ethanone
CID 82051054
2-(4-benzoylpiperazin-1-yl)-1-phenylethanone
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1-phenyl-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170628
2-(4-benzhydrylidenepiperidin-1-yl)-1-phenylethanone
CID 110183664
2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-1-phenylethanone
CID 140930148
2-[4-(oxiran-2-yl)piperidin-1-yl]-1-phenylethanone
CID 59305185
(1S,9S)-11-phenacyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162986453
2-phenacyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863471
2-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)ethanone;benzene
CID 144818766

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone?
The IUPAC name of 1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone (CID 18792641) is 1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone.
What is the SMILES notation for 1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone?
The canonical SMILES for 1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone is O=C(CN1CC(S)C1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone?
The InChIKey is RKEOJLBPLQCHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c13-11(8-12-6-10(14)7-12)9-4-2-1-3-5-9/h1-5,10,14H,6-8H2.
What are the key properties of 1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone?
1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone has a molecular weight of 207.30 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone is sourced from PubChem (CID 18792641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).