2-amino-3-bromo-6-methylbenzenethiol

C7H8BrNS — CID 82758794

IUPAC2-amino-3-bromo-6-methylbenzenethiol
SMILESCc1ccc(Br)c(N)c1S
InChIInChI=1S/C7H8BrNS/c1-4-2-3-5(8)6(9)7(4)10/h2-3,10H,9H2,1H3
InChIKeyXORBZSKSZZQABN-UHFFFAOYSA-N
MW218.12 g/mol
LogP2.63
Rot. Bonds

About 2-amino-3-bromo-6-methylbenzenethiol

2-amino-3-bromo-6-methylbenzenethiol (PubChem CID 82758794) has the molecular formula C7H8BrNS and a molecular weight of 218.12 g/mol. Its IUPAC name is 2-amino-3-bromo-6-methylbenzenethiol.

Molecular Properties

Compound Name2-amino-3-bromo-6-methylbenzenethiol
PubChem CID82758794
Molecular FormulaC7H8BrNS
Molecular Weight218.12 g/mol
Exact Mass216.96
IUPAC Name2-amino-3-bromo-6-methylbenzenethiol
SMILESCc1ccc(Br)c(N)c1S
InChIInChI=1S/C7H8BrNS/c1-4-2-3-5(8)6(9)7(4)10/h2-3,10H,9H2,1H3
InChIKeyXORBZSKSZZQABN-UHFFFAOYSA-N
XLogP2.63
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 52.63
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 2-amino-3-bromo-6-methylbenzenethiol?
The IUPAC name of 2-amino-3-bromo-6-methylbenzenethiol (CID 82758794) is 2-amino-3-bromo-6-methylbenzenethiol.
What is the SMILES notation for 2-amino-3-bromo-6-methylbenzenethiol?
The canonical SMILES for 2-amino-3-bromo-6-methylbenzenethiol is Cc1ccc(Br)c(N)c1S.
What is the InChIKey of 2-amino-3-bromo-6-methylbenzenethiol?
The InChIKey is XORBZSKSZZQABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNS/c1-4-2-3-5(8)6(9)7(4)10/h2-3,10H,9H2,1H3.
What are the key properties of 2-amino-3-bromo-6-methylbenzenethiol?
2-amino-3-bromo-6-methylbenzenethiol has a molecular weight of 218.12 g/mol, XLogP of 2.63, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-6-methylbenzenethiol is sourced from PubChem (CID 82758794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).