2-[(1S)-1-(methylamino)ethyl]benzenethiol

C9H13NS — CID 131140509

IUPAC2-[(1S)-1-(methylamino)ethyl]benzenethiol
SMILESCN[C@@H](C)c1ccccc1S
InChIInChI=1S/C9H13NS/c1-7(10-2)8-5-3-4-6-9(8)11/h3-7,10-11H,1-2H3/t7-/m0/s1
InChIKeyHIOFMQGPBQKBPU-ZETCQYMHSA-N
MW167.28 g/mol
LogP2.26
Rot. Bonds2

About 2-[(1S)-1-(methylamino)ethyl]benzenethiol

2-[(1S)-1-(methylamino)ethyl]benzenethiol (PubChem CID 131140509) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 2-[(1S)-1-(methylamino)ethyl]benzenethiol.

Molecular Properties

Compound Name2-[(1S)-1-(methylamino)ethyl]benzenethiol
PubChem CID131140509
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name2-[(1S)-1-(methylamino)ethyl]benzenethiol
SMILESCN[C@@H](C)c1ccccc1S
InChIInChI=1S/C9H13NS/c1-7(10-2)8-5-3-4-6-9(8)11/h3-7,10-11H,1-2H3/t7-/m0/s1
InChIKeyHIOFMQGPBQKBPU-ZETCQYMHSA-N
XLogP2.26
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-(methylamino)ethyl]benzenethiol 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 2-[(1S)-1-(methylamino)ethyl]benzenethiol?
The IUPAC name of 2-[(1S)-1-(methylamino)ethyl]benzenethiol (CID 131140509) is 2-[(1S)-1-(methylamino)ethyl]benzenethiol.
What is the SMILES notation for 2-[(1S)-1-(methylamino)ethyl]benzenethiol?
The canonical SMILES for 2-[(1S)-1-(methylamino)ethyl]benzenethiol is CN[C@@H](C)c1ccccc1S.
What is the InChIKey of 2-[(1S)-1-(methylamino)ethyl]benzenethiol?
The InChIKey is HIOFMQGPBQKBPU-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NS/c1-7(10-2)8-5-3-4-6-9(8)11/h3-7,10-11H,1-2H3/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-(methylamino)ethyl]benzenethiol?
2-[(1S)-1-(methylamino)ethyl]benzenethiol has a molecular weight of 167.28 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(methylamino)ethyl]benzenethiol is sourced from PubChem (CID 131140509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).