5-amino-2-butylbenzenethiol

C10H15NS — CID 57226028

IUPAC5-amino-2-butylbenzenethiol
SMILESCCCCc1ccc(N)cc1S
InChIInChI=1S/C10H15NS/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,12H,2-4,11H2,1H3
InChIKeyOPLUATWLHUCCBF-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.90
Rot. Bonds3

About 5-amino-2-butylbenzenethiol

5-amino-2-butylbenzenethiol (PubChem CID 57226028) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 5-amino-2-butylbenzenethiol.

Molecular Properties

Compound Name5-amino-2-butylbenzenethiol
PubChem CID57226028
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name5-amino-2-butylbenzenethiol
SMILESCCCCc1ccc(N)cc1S
InChIInChI=1S/C10H15NS/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,12H,2-4,11H2,1H3
InChIKeyOPLUATWLHUCCBF-UHFFFAOYSA-N
XLogP2.90
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.90
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'}

Analyze 5-amino-2-butylbenzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-butylbenzenethiol?
The IUPAC name of 5-amino-2-butylbenzenethiol (CID 57226028) is 5-amino-2-butylbenzenethiol.
What is the SMILES notation for 5-amino-2-butylbenzenethiol?
The canonical SMILES for 5-amino-2-butylbenzenethiol is CCCCc1ccc(N)cc1S.
What is the InChIKey of 5-amino-2-butylbenzenethiol?
The InChIKey is OPLUATWLHUCCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,12H,2-4,11H2,1H3.
What are the key properties of 5-amino-2-butylbenzenethiol?
5-amino-2-butylbenzenethiol has a molecular weight of 181.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-butylbenzenethiol is sourced from PubChem (CID 57226028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).