2-azido-3-benzylsulfanylpropanoic acid

C10H11N3O2S — CID 123696445

IUPAC2-azido-3-benzylsulfanylpropanoic acid
SMILES[N-]=[N+]=NC(CSCc1ccccc1)C(=O)O
InChIInChI=1S/C10H11N3O2S/c11-13-12-9(10(14)15)7-16-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)
InChIKeyZWBLJYZOLZWJRI-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.68
Rot. Bonds6

About 2-azido-3-benzylsulfanylpropanoic acid

2-azido-3-benzylsulfanylpropanoic acid (PubChem CID 123696445) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-azido-3-benzylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-azido-3-benzylsulfanylpropanoic acid
PubChem CID123696445
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name2-azido-3-benzylsulfanylpropanoic acid
SMILES[N-]=[N+]=NC(CSCc1ccccc1)C(=O)O
InChIInChI=1S/C10H11N3O2S/c11-13-12-9(10(14)15)7-16-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)
InChIKeyZWBLJYZOLZWJRI-UHFFFAOYSA-N
XLogP2.68
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
3-benzylsulfanyl-2-methoxypropanoic acid
CID 19767847
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017
phenyl 2-azido-3-phenylpropanoate
CID 75291356
(2S)-2-azido-3-(4-fluorophenyl)propanoic acid
CID 59552594
tert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate
CID 25058800
2-azidoethylsulfanylmethylbenzene
CID 61397143
3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid
CID 70483882
1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate
CID 54311286
2-azido-3-hydroxypropanoic acid
CID 54415353
3-benzylsulfanyl-2-(benzylsulfanylmethyl)propan-1-amine
CID 134882341

Frequently Asked Questions

What is the IUPAC name of 2-azido-3-benzylsulfanylpropanoic acid?
The IUPAC name of 2-azido-3-benzylsulfanylpropanoic acid (CID 123696445) is 2-azido-3-benzylsulfanylpropanoic acid.
What is the SMILES notation for 2-azido-3-benzylsulfanylpropanoic acid?
The canonical SMILES for 2-azido-3-benzylsulfanylpropanoic acid is [N-]=[N+]=NC(CSCc1ccccc1)C(=O)O.
What is the InChIKey of 2-azido-3-benzylsulfanylpropanoic acid?
The InChIKey is ZWBLJYZOLZWJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c11-13-12-9(10(14)15)7-16-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15).
What are the key properties of 2-azido-3-benzylsulfanylpropanoic acid?
2-azido-3-benzylsulfanylpropanoic acid has a molecular weight of 237.28 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-3-benzylsulfanylpropanoic acid is sourced from PubChem (CID 123696445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).