3-amino-2-fluorobenzenethiol

C6H6FNS — CID 91873910

IUPAC3-amino-2-fluorobenzenethiol
SMILESNc1cccc(S)c1F
InChIInChI=1S/C6H6FNS/c7-6-4(8)2-1-3-5(6)9/h1-3,9H,8H2
InChIKeyDSWWTMHIGOKOAY-UHFFFAOYSA-N
MW143.19 g/mol
LogP1.70
Rot. Bonds

About 3-amino-2-fluorobenzenethiol

3-amino-2-fluorobenzenethiol (PubChem CID 91873910) has the molecular formula C6H6FNS and a molecular weight of 143.19 g/mol. Its IUPAC name is 3-amino-2-fluorobenzenethiol.

Molecular Properties

Compound Name3-amino-2-fluorobenzenethiol
PubChem CID91873910
Molecular FormulaC6H6FNS
Molecular Weight143.19 g/mol
Exact Mass143.02
IUPAC Name3-amino-2-fluorobenzenethiol
SMILESNc1cccc(S)c1F
InChIInChI=1S/C6H6FNS/c7-6-4(8)2-1-3-5(6)9/h1-3,9H,8H2
InChIKeyDSWWTMHIGOKOAY-UHFFFAOYSA-N
XLogP1.70
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.70
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 3-amino-2-fluorobenzenethiol?
The IUPAC name of 3-amino-2-fluorobenzenethiol (CID 91873910) is 3-amino-2-fluorobenzenethiol.
What is the SMILES notation for 3-amino-2-fluorobenzenethiol?
The canonical SMILES for 3-amino-2-fluorobenzenethiol is Nc1cccc(S)c1F.
What is the InChIKey of 3-amino-2-fluorobenzenethiol?
The InChIKey is DSWWTMHIGOKOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FNS/c7-6-4(8)2-1-3-5(6)9/h1-3,9H,8H2.
What are the key properties of 3-amino-2-fluorobenzenethiol?
3-amino-2-fluorobenzenethiol has a molecular weight of 143.19 g/mol, XLogP of 1.70, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-fluorobenzenethiol is sourced from PubChem (CID 91873910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).