(2S)-2-amino-1-(2,5-dihydroxyphenyl)-3-sulfanylpropan-1-one

C9H11NO3S — CID 21124053

IUPAC(2S)-2-amino-1-(2,5-dihydroxyphenyl)-3-sulfanylpropan-1-one
SMILESN[C@H](CS)C(=O)c1cc(O)ccc1O
InChIInChI=1S/C9H11NO3S/c10-7(4-14)9(13)6-3-5(11)1-2-8(6)12/h1-3,7,11-12,14H,4,10H2/t7-/m1/s1
InChIKeyZMYPBUDISGNBSD-SSDOTTSWSA-N
MW213.26 g/mol
LogP0.54
Rot. Bonds3

About (2S)-2-amino-1-(2,5-dihydroxyphenyl)-3-sulfanylpropan-1-one

(2S)-2-amino-1-(2,5-dihydroxyphenyl)-3-sulfanylpropan-1-one (PubChem CID 21124053) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is (2S)-2-amino-1-(2,5-dihydroxyphenyl)-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(2,5-dihydroxyphenyl)-3-sulfanylpropan-1-one
PubChem CID21124053
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name(2S)-2-amino-1-(2,5-dihydroxyphenyl)-3-sulfanylpropan-1-one
SMILESN[C@H](CS)C(=O)c1cc(O)ccc1O
InChIInChI=1S/C9H11NO3S/c10-7(4-14)9(13)6-3-5(11)1-2-8(6)12/h1-3,7,11-12,14H,4,10H2/t7-/m1/s1
InChIKeyZMYPBUDISGNBSD-SSDOTTSWSA-N
XLogP0.54
TPSA83.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(2,5-dihydroxyphenyl)-3-sulfanylpropan-1-one?
The IUPAC name of (2S)-2-amino-1-(2,5-dihydroxyphenyl)-3-sulfanylpropan-1-one (CID 21124053) is (2S)-2-amino-1-(2,5-dihydroxyphenyl)-3-sulfanylpropan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(2,5-dihydroxyphenyl)-3-sulfanylpropan-1-one?
The canonical SMILES for (2S)-2-amino-1-(2,5-dihydroxyphenyl)-3-sulfanylpropan-1-one is N[C@H](CS)C(=O)c1cc(O)ccc1O.
What is the InChIKey of (2S)-2-amino-1-(2,5-dihydroxyphenyl)-3-sulfanylpropan-1-one?
The InChIKey is ZMYPBUDISGNBSD-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11NO3S/c10-7(4-14)9(13)6-3-5(11)1-2-8(6)12/h1-3,7,11-12,14H,4,10H2/t7-/m1/s1.
What are the key properties of (2S)-2-amino-1-(2,5-dihydroxyphenyl)-3-sulfanylpropan-1-one?
(2S)-2-amino-1-(2,5-dihydroxyphenyl)-3-sulfanylpropan-1-one has a molecular weight of 213.26 g/mol, XLogP of 0.54, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(2,5-dihydroxyphenyl)-3-sulfanylpropan-1-one is sourced from PubChem (CID 21124053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).