1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid

C18H18N2O4S — CID 59451769

IUPAC1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(SCc3ccccc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H18N2O4S/c21-18(22)15-10-19(11-15)9-14-6-7-17(16(8-14)20(23)24)25-12-13-4-2-1-3-5-13/h1-8,15H,9-12H2,(H,21,22)
InChIKeyJDDSEZKZBZUVGO-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.40
Rot. Bonds7

About 1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid

1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 59451769) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid
PubChem CID59451769
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(SCc3ccccc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H18N2O4S/c21-18(22)15-10-19(11-15)9-14-6-7-17(16(8-14)20(23)24)25-12-13-4-2-1-3-5-13/h1-8,15H,9-12H2,(H,21,22)
InChIKeyJDDSEZKZBZUVGO-UHFFFAOYSA-N
XLogP3.40
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid
CID 122035703
1-[[4-[[4-(2-ethylphenyl)phenyl]sulfanylmethyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 11247083
1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
CID 66221796
1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 57344575
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
1-[[4-(5-benzyl-1,3-benzoxazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid;4-benzyl-2-nitrophenol
CID 67397378
1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 9283434
1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium
CID 9283433
1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 122046714

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid (CID 59451769) is 1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(SCc3ccccc3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is JDDSEZKZBZUVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c21-18(22)15-10-19(11-15)9-14-6-7-17(16(8-14)20(23)24)25-12-13-4-2-1-3-5-13/h1-8,15H,9-12H2,(H,21,22).
What are the key properties of 1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid?
1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 358.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59451769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).