2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol

C13H17NO2S — CID 106426559

IUPAC2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol
SMILESC#CCSCCNC(C)c1cc(O)ccc1O
InChIInChI=1S/C13H17NO2S/c1-3-7-17-8-6-14-10(2)12-9-11(15)4-5-13(12)16/h1,4-5,9-10,14-16H,6-8H2,2H3
InChIKeyZNTDCUAJGKGKQQ-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.11
Rot. Bonds6

About 2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol

2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol (PubChem CID 106426559) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol
PubChem CID106426559
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol
SMILESC#CCSCCNC(C)c1cc(O)ccc1O
InChIInChI=1S/C13H17NO2S/c1-3-7-17-8-6-14-10(2)12-9-11(15)4-5-13(12)16/h1,4-5,9-10,14-16H,6-8H2,2H3
InChIKeyZNTDCUAJGKGKQQ-UHFFFAOYSA-N
XLogP2.11
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 107093826
1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 103902539
1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 115668118
2-[1-[2-[methyl(propan-2-yl)amino]ethylamino]ethyl]benzene-1,4-diol
CID 55097894
2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol
CID 66090624
N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine
CID 115891511
2-[1-[2-(dimethylamino)propylamino]ethyl]benzene-1,4-diol
CID 54913339
2-[1-[(2-hydroxy-2-methylpropyl)amino]ethyl]benzene-1,4-diol
CID 65102724
1-(2,3-dihydro-1H-inden-5-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 103902490
1-(4-propylphenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 106426162
2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol
CID 104582333
3-[1-(2,5-dihydroxyphenyl)ethylamino]-N,N-diethylpropanamide
CID 60926055

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol (CID 106426559) is 2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol is C#CCSCCNC(C)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol?
The InChIKey is ZNTDCUAJGKGKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-3-7-17-8-6-14-10(2)12-9-11(15)4-5-13(12)16/h1,4-5,9-10,14-16H,6-8H2,2H3.
What are the key properties of 2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol?
2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol has a molecular weight of 251.35 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 106426559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).