[4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate

C16H15N3O3S — CID 166729841

IUPAC[4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate
SMILES[N-]=[N+]=NCCOc1ccc(C(=O)Oc2ccc(CS)cc2)cc1
InChIInChI=1S/C16H15N3O3S/c17-19-18-9-10-21-14-7-3-13(4-8-14)16(20)22-15-5-1-12(11-23)2-6-15/h1-8,23H,9-11H2
InChIKeyDULJOAWRVHBTRP-UHFFFAOYSA-N
MW329.38 g/mol
LogP4.02
Rot. Bonds7

About [4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate

[4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate (PubChem CID 166729841) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is [4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate.

Molecular Properties

Compound Name[4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate
PubChem CID166729841
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name[4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate
SMILES[N-]=[N+]=NCCOc1ccc(C(=O)Oc2ccc(CS)cc2)cc1
InChIInChI=1S/C16H15N3O3S/c17-19-18-9-10-21-14-7-3-13(4-8-14)16(20)22-15-5-1-12(11-23)2-6-15/h1-8,23H,9-11H2
InChIKeyDULJOAWRVHBTRP-UHFFFAOYSA-N
XLogP4.02
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate 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-(2-azidoethoxy)-4-[(E)-2-[4-(2-azidoethoxy)phenyl]-1,2-diphenylethenyl]benzene
CID 53348773
[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate
CID 144631711
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
CID 164936549
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
(4-butoxyphenyl) 4-aminobenzoate
CID 142944256
1-[4-(3-azidopropoxy)phenyl]-2-methylpropan-1-one
CID 168836511
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of [4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate?
The IUPAC name of [4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate (CID 166729841) is [4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate.
What is the SMILES notation for [4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate?
The canonical SMILES for [4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate is [N-]=[N+]=NCCOc1ccc(C(=O)Oc2ccc(CS)cc2)cc1.
What is the InChIKey of [4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate?
The InChIKey is DULJOAWRVHBTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c17-19-18-9-10-21-14-7-3-13(4-8-14)16(20)22-15-5-1-12(11-23)2-6-15/h1-8,23H,9-11H2.
What are the key properties of [4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate?
[4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate has a molecular weight of 329.38 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(sulfanylmethyl)phenyl] 4-(2-azidoethoxy)benzoate is sourced from PubChem (CID 166729841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).