butyl 3-(benzenesulfonylsulfanylmethyl)azetidine-1-carboxylate

C15H21NO4S2 — CID 175808036

IUPACbutyl 3-(benzenesulfonylsulfanylmethyl)azetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(CSS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C15H21NO4S2/c1-2-3-9-20-15(17)16-10-13(11-16)12-21-22(18,19)14-7-5-4-6-8-14/h4-8,13H,2-3,9-12H2,1H3
InChIKeyIJVLSZBLOPZLFG-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.98
Rot. Bonds7

About butyl 3-(benzenesulfonylsulfanylmethyl)azetidine-1-carboxylate

butyl 3-(benzenesulfonylsulfanylmethyl)azetidine-1-carboxylate (PubChem CID 175808036) has the molecular formula C15H21NO4S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is butyl 3-(benzenesulfonylsulfanylmethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-(benzenesulfonylsulfanylmethyl)azetidine-1-carboxylate
PubChem CID175808036
Molecular FormulaC15H21NO4S2
Molecular Weight343.47 g/mol
Exact Mass343.09
IUPAC Namebutyl 3-(benzenesulfonylsulfanylmethyl)azetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(CSS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C15H21NO4S2/c1-2-3-9-20-15(17)16-10-13(11-16)12-21-22(18,19)14-7-5-4-6-8-14/h4-8,13H,2-3,9-12H2,1H3
InChIKeyIJVLSZBLOPZLFG-UHFFFAOYSA-N
XLogP2.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl 3-(4-hydroxyphenyl)sulfonylazetidine-1-carboxylate
CID 175771286
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
butyl 4-amino-3-phenylpiperidine-1-carboxylate
CID 155601155
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
butyl 8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carboxylate
CID 175794942
butyl 3-phenylpiperazine-1-carboxylate
CID 82246377
butyl 3-ethynylazetidine-1-carboxylate
CID 155738095
butyl 3-carboxyoxyazetidine-1-carboxylate
CID 91094866
butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate
CID 175776423
butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 175819406
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372

Frequently Asked Questions

What is the IUPAC name of butyl 3-(benzenesulfonylsulfanylmethyl)azetidine-1-carboxylate?
The IUPAC name of butyl 3-(benzenesulfonylsulfanylmethyl)azetidine-1-carboxylate (CID 175808036) is butyl 3-(benzenesulfonylsulfanylmethyl)azetidine-1-carboxylate.
What is the SMILES notation for butyl 3-(benzenesulfonylsulfanylmethyl)azetidine-1-carboxylate?
The canonical SMILES for butyl 3-(benzenesulfonylsulfanylmethyl)azetidine-1-carboxylate is CCCCOC(=O)N1CC(CSS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of butyl 3-(benzenesulfonylsulfanylmethyl)azetidine-1-carboxylate?
The InChIKey is IJVLSZBLOPZLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S2/c1-2-3-9-20-15(17)16-10-13(11-16)12-21-22(18,19)14-7-5-4-6-8-14/h4-8,13H,2-3,9-12H2,1H3.
What are the key properties of butyl 3-(benzenesulfonylsulfanylmethyl)azetidine-1-carboxylate?
butyl 3-(benzenesulfonylsulfanylmethyl)azetidine-1-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(benzenesulfonylsulfanylmethyl)azetidine-1-carboxylate is sourced from PubChem (CID 175808036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).