2-(iodomethylamino)ethanethiol

C3H8INS — CID 88972629

IUPAC2-(iodomethylamino)ethanethiol
SMILESSCCNCI
InChIInChI=1S/C3H8INS/c4-3-5-1-2-6/h5-6H,1-3H2
InChIKeyDTRXJSNOYMVMQK-UHFFFAOYSA-N
MW217.07 g/mol
LogP0.90
Rot. Bonds3

About 2-(iodomethylamino)ethanethiol

2-(iodomethylamino)ethanethiol (PubChem CID 88972629) has the molecular formula C3H8INS and a molecular weight of 217.07 g/mol. Its IUPAC name is 2-(iodomethylamino)ethanethiol.

Molecular Properties

Compound Name2-(iodomethylamino)ethanethiol
PubChem CID88972629
Molecular FormulaC3H8INS
Molecular Weight217.07 g/mol
Exact Mass216.94
IUPAC Name2-(iodomethylamino)ethanethiol
SMILESSCCNCI
InChIInChI=1S/C3H8INS/c4-3-5-1-2-6/h5-6H,1-3H2
InChIKeyDTRXJSNOYMVMQK-UHFFFAOYSA-N
XLogP0.90
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.07
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(iodomethylamino)ethanethiol 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-(iodomethylamino)ethanethiol?
The IUPAC name of 2-(iodomethylamino)ethanethiol (CID 88972629) is 2-(iodomethylamino)ethanethiol.
What is the SMILES notation for 2-(iodomethylamino)ethanethiol?
The canonical SMILES for 2-(iodomethylamino)ethanethiol is SCCNCI.
What is the InChIKey of 2-(iodomethylamino)ethanethiol?
The InChIKey is DTRXJSNOYMVMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8INS/c4-3-5-1-2-6/h5-6H,1-3H2.
What are the key properties of 2-(iodomethylamino)ethanethiol?
2-(iodomethylamino)ethanethiol has a molecular weight of 217.07 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethylamino)ethanethiol is sourced from PubChem (CID 88972629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).