4-amino-2-methylbenzenethiol

C7H9NS — CID 19867385

IUPAC4-amino-2-methylbenzenethiol
SMILESCc1cc(N)ccc1S
InChIInChI=1S/C7H9NS/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,8H2,1H3
InChIKeyRESJHCCPSZNMBZ-UHFFFAOYSA-N
MW139.22 g/mol
LogP1.87
Rot. Bonds

About 4-amino-2-methylbenzenethiol

4-amino-2-methylbenzenethiol (PubChem CID 19867385) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 4-amino-2-methylbenzenethiol.

Molecular Properties

Compound Name4-amino-2-methylbenzenethiol
PubChem CID19867385
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name4-amino-2-methylbenzenethiol
SMILESCc1cc(N)ccc1S
InChIInChI=1S/C7H9NS/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,8H2,1H3
InChIKeyRESJHCCPSZNMBZ-UHFFFAOYSA-N
XLogP1.87
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 51.87
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 4-amino-2-methylbenzenethiol?
The IUPAC name of 4-amino-2-methylbenzenethiol (CID 19867385) is 4-amino-2-methylbenzenethiol.
What is the SMILES notation for 4-amino-2-methylbenzenethiol?
The canonical SMILES for 4-amino-2-methylbenzenethiol is Cc1cc(N)ccc1S.
What is the InChIKey of 4-amino-2-methylbenzenethiol?
The InChIKey is RESJHCCPSZNMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,8H2,1H3.
What are the key properties of 4-amino-2-methylbenzenethiol?
4-amino-2-methylbenzenethiol has a molecular weight of 139.22 g/mol, XLogP of 1.87, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methylbenzenethiol is sourced from PubChem (CID 19867385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).