(2-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate

C11H15NO2S2 — CID 59270260

IUPAC(2-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate
SMILESCCS(=S)c1ccccc1OC(=O)[C@H](C)N
InChIInChI=1S/C11H15NO2S2/c1-3-16(15)10-7-5-4-6-9(10)14-11(13)8(2)12/h4-8H,3,12H2,1-2H3/t8-,16?/m0/s1
InChIKeyHHWUTSJMYHKYHZ-UOCSPZAXSA-N
MW257.38 g/mol
LogP1.40
Rot. Bonds4

About (2-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate

(2-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate (PubChem CID 59270260) has the molecular formula C11H15NO2S2 and a molecular weight of 257.38 g/mol. Its IUPAC name is (2-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate.

Molecular Properties

Compound Name(2-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate
PubChem CID59270260
Molecular FormulaC11H15NO2S2
Molecular Weight257.38 g/mol
Exact Mass257.05
IUPAC Name(2-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate
SMILESCCS(=S)c1ccccc1OC(=O)[C@H](C)N
InChIInChI=1S/C11H15NO2S2/c1-3-16(15)10-7-5-4-6-9(10)14-11(13)8(2)12/h4-8H,3,12H2,1-2H3/t8-,16?/m0/s1
InChIKeyHHWUTSJMYHKYHZ-UOCSPZAXSA-N
XLogP1.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-sulfanylphenyl) (2S)-2-aminopropanoate
CID 89084583
naphthalen-1-yl (2R)-2-aminopropanoate
CID 18639263
(2-carbamoylphenyl) (2S)-2-aminopropanoate
CID 174745717
[(3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoyl] (3S)-3-amino-4-[2-[(2S)-2-aminopropanoyl]oxyphenyl]-4-oxobutanoate
CID 54551750
(2-benzoylphenyl) (2S)-2-aminopropanoate
CID 67465428
[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382
(2-methylphenyl) 2-methylpentanoate
CID 68905872
(2,5-dihydroxyphenyl) (2S)-2-aminopropanoate
CID 90946685
[2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 118108385
(2-fluorophenyl) 2-methylpentanoate
CID 78777060
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
(2-propanoyloxyphenyl) 2-methylhexanoate
CID 90025005

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate?
The IUPAC name of (2-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate (CID 59270260) is (2-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate.
What is the SMILES notation for (2-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate?
The canonical SMILES for (2-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate is CCS(=S)c1ccccc1OC(=O)[C@H](C)N.
What is the InChIKey of (2-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate?
The InChIKey is HHWUTSJMYHKYHZ-UOCSPZAXSA-N. The full InChI is InChI=1S/C11H15NO2S2/c1-3-16(15)10-7-5-4-6-9(10)14-11(13)8(2)12/h4-8H,3,12H2,1-2H3/t8-,16?/m0/s1.
What are the key properties of (2-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate?
(2-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate has a molecular weight of 257.38 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate is sourced from PubChem (CID 59270260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).