1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one

C25H25NOS — CID 164875642

IUPAC1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one
SMILESO=C(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC1
InChIInChI=1S/C25H25NOS/c27-24(26-18-10-19-26)17-20-28-25(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16H,10,17-20H2
InChIKeyJCTMHDWIHQIPHF-UHFFFAOYSA-N
MW387.55 g/mol
LogP5.33
Rot. Bonds7

About 1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one

1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one (PubChem CID 164875642) has the molecular formula C25H25NOS and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one
PubChem CID164875642
Molecular FormulaC25H25NOS
Molecular Weight387.55 g/mol
Exact Mass387.17
IUPAC Name1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one
SMILESO=C(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC1
InChIInChI=1S/C25H25NOS/c27-24(26-18-10-19-26)17-20-28-25(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16H,10,17-20H2
InChIKeyJCTMHDWIHQIPHF-UHFFFAOYSA-N
XLogP5.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxy-6-tritylsulfanylhexan-2-one
CID 59179865
2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid
CID 126752612
3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 116789287
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
2-(3-oxo-3-piperidin-1-ylpropyl)sulfanyl-N-phenylacetamide
CID 3495529
2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 108546109
1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one
CID 3284463
1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one
CID 121186879
3-hydroxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenylbutanamide
CID 110024517
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43351408

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one?
The IUPAC name of 1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one (CID 164875642) is 1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one.
What is the SMILES notation for 1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one?
The canonical SMILES for 1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one is O=C(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one?
The InChIKey is JCTMHDWIHQIPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NOS/c27-24(26-18-10-19-26)17-20-28-25(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16H,10,17-20H2.
What are the key properties of 1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one?
1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one has a molecular weight of 387.55 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-3-tritylsulfanylpropan-1-one is sourced from PubChem (CID 164875642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).