2-amino-3-bromo-5-ethylbenzenethiol

C8H10BrNS — CID 82548295

IUPAC2-amino-3-bromo-5-ethylbenzenethiol
SMILESCCc1cc(S)c(N)c(Br)c1
InChIInChI=1S/C8H10BrNS/c1-2-5-3-6(9)8(10)7(11)4-5/h3-4,11H,2,10H2,1H3
InChIKeyQDDAMNLHQGFXQY-UHFFFAOYSA-N
MW232.15 g/mol
LogP2.88
Rot. Bonds1

About 2-amino-3-bromo-5-ethylbenzenethiol

2-amino-3-bromo-5-ethylbenzenethiol (PubChem CID 82548295) has the molecular formula C8H10BrNS and a molecular weight of 232.15 g/mol. Its IUPAC name is 2-amino-3-bromo-5-ethylbenzenethiol.

Molecular Properties

Compound Name2-amino-3-bromo-5-ethylbenzenethiol
PubChem CID82548295
Molecular FormulaC8H10BrNS
Molecular Weight232.15 g/mol
Exact Mass230.97
IUPAC Name2-amino-3-bromo-5-ethylbenzenethiol
SMILESCCc1cc(S)c(N)c(Br)c1
InChIInChI=1S/C8H10BrNS/c1-2-5-3-6(9)8(10)7(11)4-5/h3-4,11H,2,10H2,1H3
InChIKeyQDDAMNLHQGFXQY-UHFFFAOYSA-N
XLogP2.88
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 52.88
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-5-ethylbenzenethiol?
The IUPAC name of 2-amino-3-bromo-5-ethylbenzenethiol (CID 82548295) is 2-amino-3-bromo-5-ethylbenzenethiol.
What is the SMILES notation for 2-amino-3-bromo-5-ethylbenzenethiol?
The canonical SMILES for 2-amino-3-bromo-5-ethylbenzenethiol is CCc1cc(S)c(N)c(Br)c1.
What is the InChIKey of 2-amino-3-bromo-5-ethylbenzenethiol?
The InChIKey is QDDAMNLHQGFXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNS/c1-2-5-3-6(9)8(10)7(11)4-5/h3-4,11H,2,10H2,1H3.
What are the key properties of 2-amino-3-bromo-5-ethylbenzenethiol?
2-amino-3-bromo-5-ethylbenzenethiol has a molecular weight of 232.15 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-5-ethylbenzenethiol is sourced from PubChem (CID 82548295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).