2-(but-2-ynylamino)ethanethiol

C6H11NS — CID 3058765

IUPAC2-(but-2-ynylamino)ethanethiol
SMILESCC#CCNCCS
InChIInChI=1S/C6H11NS/c1-2-3-4-7-5-6-8/h7-8H,4-6H2,1H3
InChIKeyUQZGNIJHYNXCGQ-UHFFFAOYSA-N
MW129.23 g/mol
LogP0.53
Rot. Bonds3

About 2-(but-2-ynylamino)ethanethiol

2-(but-2-ynylamino)ethanethiol (PubChem CID 3058765) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 2-(but-2-ynylamino)ethanethiol.

Molecular Properties

Compound Name2-(but-2-ynylamino)ethanethiol
PubChem CID3058765
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name2-(but-2-ynylamino)ethanethiol
SMILESCC#CCNCCS
InChIInChI=1S/C6H11NS/c1-2-3-4-7-5-6-8/h7-8H,4-6H2,1H3
InChIKeyUQZGNIJHYNXCGQ-UHFFFAOYSA-N
XLogP0.53
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Butylamino)ethanethiol
CID 1520
Ethanethiol, 2-propylamino-
CID 201387
Ethanethiol, 2-(2-propynylamino)-
CID 3058764
Ethanethiol, 2-(ethylamino)-
CID 9964074
1-Methylamino-3-propanethiol
CID 12634510
n-Propylaminoethanethiol
CID 23019004
1-(Butylamino)ethanethiol
CID 87322648
Ethanethiol, 2-(propylamino)-, hydrochloride
CID 520651
3-(Propylamino)propane-1-thiol
CID 418227
3-(Ethylamino)propane-1-thiol
CID 12634512
1-(Ethylamino)propane-2-thiol
CID 12654791
2-(Propan-2-ylamino)ethanethiol
CID 13460851

Frequently Asked Questions

What is the IUPAC name of 2-(but-2-ynylamino)ethanethiol?
The IUPAC name of 2-(but-2-ynylamino)ethanethiol (CID 3058765) is 2-(but-2-ynylamino)ethanethiol.
What is the SMILES notation for 2-(but-2-ynylamino)ethanethiol?
The canonical SMILES for 2-(but-2-ynylamino)ethanethiol is CC#CCNCCS.
What is the InChIKey of 2-(but-2-ynylamino)ethanethiol?
The InChIKey is UQZGNIJHYNXCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-2-3-4-7-5-6-8/h7-8H,4-6H2,1H3.
What are the key properties of 2-(but-2-ynylamino)ethanethiol?
2-(but-2-ynylamino)ethanethiol has a molecular weight of 129.23 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-2-ynylamino)ethanethiol is sourced from PubChem (CID 3058765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).