5-amino-2-chloro-4-fluorobenzenethiol

C6H5ClFNS — CID 11019406

IUPAC5-amino-2-chloro-4-fluorobenzenethiol
SMILESNc1cc(S)c(Cl)cc1F
InChIInChI=1S/C6H5ClFNS/c7-3-1-4(8)5(9)2-6(3)10/h1-2,10H,9H2
InChIKeyRZBYHILVAYXNPG-UHFFFAOYSA-N
MW177.63 g/mol
LogP2.35
Rot. Bonds

About 5-amino-2-chloro-4-fluorobenzenethiol

5-amino-2-chloro-4-fluorobenzenethiol (PubChem CID 11019406) has the molecular formula C6H5ClFNS and a molecular weight of 177.63 g/mol. Its IUPAC name is 5-amino-2-chloro-4-fluorobenzenethiol.

Molecular Properties

Compound Name5-amino-2-chloro-4-fluorobenzenethiol
PubChem CID11019406
Molecular FormulaC6H5ClFNS
Molecular Weight177.63 g/mol
Exact Mass176.98
IUPAC Name5-amino-2-chloro-4-fluorobenzenethiol
SMILESNc1cc(S)c(Cl)cc1F
InChIInChI=1S/C6H5ClFNS/c7-3-1-4(8)5(9)2-6(3)10/h1-2,10H,9H2
InChIKeyRZBYHILVAYXNPG-UHFFFAOYSA-N
XLogP2.35
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-4-fluorobenzenethiol?
The IUPAC name of 5-amino-2-chloro-4-fluorobenzenethiol (CID 11019406) is 5-amino-2-chloro-4-fluorobenzenethiol.
What is the SMILES notation for 5-amino-2-chloro-4-fluorobenzenethiol?
The canonical SMILES for 5-amino-2-chloro-4-fluorobenzenethiol is Nc1cc(S)c(Cl)cc1F.
What is the InChIKey of 5-amino-2-chloro-4-fluorobenzenethiol?
The InChIKey is RZBYHILVAYXNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClFNS/c7-3-1-4(8)5(9)2-6(3)10/h1-2,10H,9H2.
What are the key properties of 5-amino-2-chloro-4-fluorobenzenethiol?
5-amino-2-chloro-4-fluorobenzenethiol has a molecular weight of 177.63 g/mol, XLogP of 2.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-fluorobenzenethiol is sourced from PubChem (CID 11019406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).