2-azido-5-chlorobenzenethiol

C6H4ClN3S — CID 150684817

IUPAC2-azido-5-chlorobenzenethiol
SMILES[N-]=[N+]=Nc1ccc(Cl)cc1S
InChIInChI=1S/C6H4ClN3S/c7-4-1-2-5(9-10-8)6(11)3-4/h1-3,11H
InChIKeyJIQBCAWGRZRITA-UHFFFAOYSA-N
MW185.64 g/mol
LogP3.57
Rot. Bonds1

About 2-azido-5-chlorobenzenethiol

2-azido-5-chlorobenzenethiol (PubChem CID 150684817) has the molecular formula C6H4ClN3S and a molecular weight of 185.64 g/mol. Its IUPAC name is 2-azido-5-chlorobenzenethiol.

Molecular Properties

Compound Name2-azido-5-chlorobenzenethiol
PubChem CID150684817
Molecular FormulaC6H4ClN3S
Molecular Weight185.64 g/mol
Exact Mass184.98
IUPAC Name2-azido-5-chlorobenzenethiol
SMILES[N-]=[N+]=Nc1ccc(Cl)cc1S
InChIInChI=1S/C6H4ClN3S/c7-4-1-2-5(9-10-8)6(11)3-4/h1-3,11H
InChIKeyJIQBCAWGRZRITA-UHFFFAOYSA-N
XLogP3.57
TPSA48.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.64
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-azido-4-chloro-2-(2-methylprop-2-enoxy)benzene
CID 177336564
1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene
CID 141454336
2-azido-4-chlorobenzenecarbothioamide
CID 169326578
2-(2-azido-5-chlorophenyl)-1,3-dithiane
CID 53354897
1-azido-2-bromo-4-[(E)-2-(4-chlorophenyl)ethenyl]benzene
CID 11573556
1-(2-azido-5-chlorophenyl)-3,5-dimethylpyrazole
CID 12746693
2-azido-4-chloro-N,N-dimethylbenzamide
CID 169324899
4-(2-azido-5-chlorophenyl)-5-chloro-1H-pyridazin-6-one
CID 172555211
CID 167598671
CID 167598671
N-(2-azido-4-chlorophenyl)-2-methylpropanamide
CID 169325352
2-azido-3-chlorobenzenethiol
CID 150009938
2-[(2-azido-4-chlorophenyl)methyl]benzotriazole
CID 45103971

Frequently Asked Questions

What is the IUPAC name of 2-azido-5-chlorobenzenethiol?
The IUPAC name of 2-azido-5-chlorobenzenethiol (CID 150684817) is 2-azido-5-chlorobenzenethiol.
What is the SMILES notation for 2-azido-5-chlorobenzenethiol?
The canonical SMILES for 2-azido-5-chlorobenzenethiol is [N-]=[N+]=Nc1ccc(Cl)cc1S.
What is the InChIKey of 2-azido-5-chlorobenzenethiol?
The InChIKey is JIQBCAWGRZRITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3S/c7-4-1-2-5(9-10-8)6(11)3-4/h1-3,11H.
What are the key properties of 2-azido-5-chlorobenzenethiol?
2-azido-5-chlorobenzenethiol has a molecular weight of 185.64 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-5-chlorobenzenethiol is sourced from PubChem (CID 150684817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).