5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol

C11H17NO2S — CID 107706581

IUPAC5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol
SMILESCSCCNC(C)c1cc(O)cc(O)c1
InChIInChI=1S/C11H17NO2S/c1-8(12-3-4-15-2)9-5-10(13)7-11(14)6-9/h5-8,12-14H,3-4H2,1-2H3
InChIKeyURXUTUPDYZGIOI-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.11
Rot. Bonds5

About 5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol

5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol (PubChem CID 107706581) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol
PubChem CID107706581
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol
SMILESCSCCNC(C)c1cc(O)cc(O)c1
InChIInChI=1S/C11H17NO2S/c1-8(12-3-4-15-2)9-5-10(13)7-11(14)6-9/h5-8,12-14H,3-4H2,1-2H3
InChIKeyURXUTUPDYZGIOI-UHFFFAOYSA-N
XLogP2.11
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 81300970
(1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 104863352
5-[1-(3,3,3-trifluoropropylamino)ethyl]benzene-1,3-diol
CID 107706521
5-[1-(4-hydroxypentylamino)ethyl]benzene-1,3-diol
CID 114146378
5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol
CID 107706031
(1S)-N-(2-methylsulfanylethyl)-1-pyridin-4-ylethanamine
CID 104863435
5-[1-[2-[methyl(propan-2-yl)amino]ethylamino]ethyl]benzene-1,3-diol
CID 107706480
2-[1-(3,5-dihydroxyphenyl)ethylamino]ethanesulfonamide
CID 107705457
1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209
1-(6-methoxynaphthalen-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 63982854
5-[1-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol
CID 106396467
5-[1-[3-[methyl(propan-2-yl)amino]propylamino]ethyl]benzene-1,3-diol
CID 106040787

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol (CID 107706581) is 5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol is CSCCNC(C)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol?
The InChIKey is URXUTUPDYZGIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-8(12-3-4-15-2)9-5-10(13)7-11(14)6-9/h5-8,12-14H,3-4H2,1-2H3.
What are the key properties of 5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol?
5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol has a molecular weight of 227.33 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107706581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).