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

C10H15NS — CID 3058772

IUPAC2-[bis(but-2-ynyl)amino]ethanethiol
SMILESCC#CCN(CC#CC)CCS
InChIInChI=1S/C10H15NS/c1-3-5-7-11(9-10-12)8-6-4-2/h12H,7-10H2,1-2H3
InChIKeyLRXFPXRZILGPCW-UHFFFAOYSA-N
MW181.30 g/mol
LogP1.26
Rot. Bonds4

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

2-[bis(but-2-ynyl)amino]ethanethiol (PubChem CID 3058772) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 2-[bis(but-2-ynyl)amino]ethanethiol.

Molecular Properties

Compound Name2-[bis(but-2-ynyl)amino]ethanethiol
PubChem CID3058772
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name2-[bis(but-2-ynyl)amino]ethanethiol
SMILESCC#CCN(CC#CC)CCS
InChIInChI=1S/C10H15NS/c1-3-5-7-11(9-10-12)8-6-4-2/h12H,7-10H2,1-2H3
InChIKeyLRXFPXRZILGPCW-UHFFFAOYSA-N
XLogP1.26
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 51.26
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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Related Compounds

2-(Diethylamino)ethanethiol
CID 16032
N,N-(2-dipropylamino)ethanethiol
CID 79922
Ethanethiol, 2-(di(2-propynyl)amino)-
CID 3058771
2-(Ethyl(methyl)amino)ethane-1-thiol
CID 20200190
1-(Diethylamino)ethanethiol
CID 18331031
2-[Methyl(propyl)amino]ethanethiol
CID 57251555
N,N-diethyl-3-ethylsulfanylprop-2-yn-1-amine
CID 134987477
3-[Ethyl(propyl)amino]propane-1-thiol
CID 255074
N,N-diethylethanamine;ethanethiol
CID 15646907
1-(Dipropylamino)ethanethiol
CID 17766573
3-(Dipropylamino)propane-1-thiol
CID 19031572
Tripropyl(2-sulfanylethyl)azanium
CID 19896319

Frequently Asked Questions

What is the IUPAC name of 2-[bis(but-2-ynyl)amino]ethanethiol?
The IUPAC name of 2-[bis(but-2-ynyl)amino]ethanethiol (CID 3058772) is 2-[bis(but-2-ynyl)amino]ethanethiol.
What is the SMILES notation for 2-[bis(but-2-ynyl)amino]ethanethiol?
The canonical SMILES for 2-[bis(but-2-ynyl)amino]ethanethiol is CC#CCN(CC#CC)CCS.
What is the InChIKey of 2-[bis(but-2-ynyl)amino]ethanethiol?
The InChIKey is LRXFPXRZILGPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-3-5-7-11(9-10-12)8-6-4-2/h12H,7-10H2,1-2H3.
What are the key properties of 2-[bis(but-2-ynyl)amino]ethanethiol?
2-[bis(but-2-ynyl)amino]ethanethiol has a molecular weight of 181.30 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(but-2-ynyl)amino]ethanethiol is sourced from PubChem (CID 3058772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).