4-amino-3-methoxybenzenethiol

C7H9NOS — CID 19867373

IUPAC4-amino-3-methoxybenzenethiol
SMILESCOc1cc(S)ccc1N
InChIInChI=1S/C7H9NOS/c1-9-7-4-5(10)2-3-6(7)8/h2-4,10H,8H2,1H3
InChIKeyBTEITVOYTDAWHN-UHFFFAOYSA-N
MW155.22 g/mol
LogP1.57
Rot. Bonds1

About 4-amino-3-methoxybenzenethiol

4-amino-3-methoxybenzenethiol (PubChem CID 19867373) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is 4-amino-3-methoxybenzenethiol.

Molecular Properties

Compound Name4-amino-3-methoxybenzenethiol
PubChem CID19867373
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name4-amino-3-methoxybenzenethiol
SMILESCOc1cc(S)ccc1N
InChIInChI=1S/C7H9NOS/c1-9-7-4-5(10)2-3-6(7)8/h2-4,10H,8H2,1H3
InChIKeyBTEITVOYTDAWHN-UHFFFAOYSA-N
XLogP1.57
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-amino-3-methoxybenzenethiol?
The IUPAC name of 4-amino-3-methoxybenzenethiol (CID 19867373) is 4-amino-3-methoxybenzenethiol.
What is the SMILES notation for 4-amino-3-methoxybenzenethiol?
The canonical SMILES for 4-amino-3-methoxybenzenethiol is COc1cc(S)ccc1N.
What is the InChIKey of 4-amino-3-methoxybenzenethiol?
The InChIKey is BTEITVOYTDAWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS/c1-9-7-4-5(10)2-3-6(7)8/h2-4,10H,8H2,1H3.
What are the key properties of 4-amino-3-methoxybenzenethiol?
4-amino-3-methoxybenzenethiol has a molecular weight of 155.22 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxybenzenethiol is sourced from PubChem (CID 19867373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).