2-[bis(prop-2-ynyl)amino]ethanethiol

C8H11NS — CID 3058771

IUPAC2-[bis(prop-2-ynyl)amino]ethanethiol
SMILESC#CCN(CC#C)CCS
InChIInChI=1S/C8H11NS/c1-3-5-9(6-4-2)7-8-10/h1-2,10H,5-8H2
InChIKeyAIJJDLUUZFCWAI-UHFFFAOYSA-N
MW153.25 g/mol
LogP0.48
Rot. Bonds4

About 2-[bis(prop-2-ynyl)amino]ethanethiol

2-[bis(prop-2-ynyl)amino]ethanethiol (PubChem CID 3058771) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 2-[bis(prop-2-ynyl)amino]ethanethiol.

Molecular Properties

Compound Name2-[bis(prop-2-ynyl)amino]ethanethiol
PubChem CID3058771
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name2-[bis(prop-2-ynyl)amino]ethanethiol
SMILESC#CCN(CC#C)CCS
InChIInChI=1S/C8H11NS/c1-3-5-9(6-4-2)7-8-10/h1-2,10H,5-8H2
InChIKeyAIJJDLUUZFCWAI-UHFFFAOYSA-N
XLogP0.48
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-ynyl)amino]ethanethiol?
The IUPAC name of 2-[bis(prop-2-ynyl)amino]ethanethiol (CID 3058771) is 2-[bis(prop-2-ynyl)amino]ethanethiol.
What is the SMILES notation for 2-[bis(prop-2-ynyl)amino]ethanethiol?
The canonical SMILES for 2-[bis(prop-2-ynyl)amino]ethanethiol is C#CCN(CC#C)CCS.
What is the InChIKey of 2-[bis(prop-2-ynyl)amino]ethanethiol?
The InChIKey is AIJJDLUUZFCWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-3-5-9(6-4-2)7-8-10/h1-2,10H,5-8H2.
What are the key properties of 2-[bis(prop-2-ynyl)amino]ethanethiol?
2-[bis(prop-2-ynyl)amino]ethanethiol has a molecular weight of 153.25 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-ynyl)amino]ethanethiol is sourced from PubChem (CID 3058771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).