S-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate

C16H14IN3OS — CID 11223984

IUPACS-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate
SMILES[N-]=[N+]=NCc1ccccc1C(=O)SCCc1ccccc1I
InChIInChI=1S/C16H14IN3OS/c17-15-8-4-2-5-12(15)9-10-22-16(21)14-7-3-1-6-13(14)11-19-20-18/h1-8H,9-11H2
InChIKeyOVSJYAOJDIOZFX-UHFFFAOYSA-N
MW423.28 g/mol
LogP5.22
Rot. Bonds6

About S-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate

S-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate (PubChem CID 11223984) has the molecular formula C16H14IN3OS and a molecular weight of 423.28 g/mol. Its IUPAC name is S-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate.

Molecular Properties

Compound NameS-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate
PubChem CID11223984
Molecular FormulaC16H14IN3OS
Molecular Weight423.28 g/mol
Exact Mass422.99
IUPAC NameS-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate
SMILES[N-]=[N+]=NCc1ccccc1C(=O)SCCc1ccccc1I
InChIInChI=1S/C16H14IN3OS/c17-15-8-4-2-5-12(15)9-10-22-16(21)14-7-3-1-6-13(14)11-19-20-18/h1-8H,9-11H2
InChIKeyOVSJYAOJDIOZFX-UHFFFAOYSA-N
XLogP5.22
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.28
LogP ≤ 55.22
H-Bond Donors ≤ 50
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

S-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate
CID 101374812
2-(azidomethyl)benzoyl chloride
CID 11171565
2-[2-(azidomethyl)phenyl]benzoic acid
CID 150569695
2-[2-(azidomethyl)phenyl]acetaldehyde
CID 91527189
azidomethyl 3-(azidomethyl)-2-methylbenzoate
CID 174928124
[2-(azidomethyl)phenyl] 2-methylpropanoate
CID 174537569
2-azido-1-(2-fluorophenyl)ethanone
CID 53416484
methyl 4-(azidomethyl)naphthalene-1-carboxylate
CID 20763045
2-(2-iodophenyl)ethanamine;hydrochloride
CID 20517474
sodium 2-(azidomethyl)benzenesulfinate
CID 165453724
2-azido-1-(2-hydroxyphenyl)ethanone
CID 4017474
1-(azidomethyl)-2-methoxybenzene
CID 11263685

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate?
The IUPAC name of S-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate (CID 11223984) is S-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate.
What is the SMILES notation for S-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate?
The canonical SMILES for S-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate is [N-]=[N+]=NCc1ccccc1C(=O)SCCc1ccccc1I.
What is the InChIKey of S-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate?
The InChIKey is OVSJYAOJDIOZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3OS/c17-15-8-4-2-5-12(15)9-10-22-16(21)14-7-3-1-6-13(14)11-19-20-18/h1-8H,9-11H2.
What are the key properties of S-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate?
S-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate has a molecular weight of 423.28 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate is sourced from PubChem (CID 11223984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).