(2-sulfanylphenyl) (2S)-2-aminopropanoate

C9H11NO2S — CID 89084583

IUPAC(2-sulfanylphenyl) (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)Oc1ccccc1S
InChIInChI=1S/C9H11NO2S/c1-6(10)9(11)12-7-4-2-3-5-8(7)13/h2-6,13H,10H2,1H3/t6-/m0/s1
InChIKeyDCNIJWVMLFQGKD-LURJTMIESA-N
MW197.26 g/mol
LogP1.23
Rot. Bonds2

About (2-sulfanylphenyl) (2S)-2-aminopropanoate

(2-sulfanylphenyl) (2S)-2-aminopropanoate (PubChem CID 89084583) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is (2-sulfanylphenyl) (2S)-2-aminopropanoate.

Molecular Properties

Compound Name(2-sulfanylphenyl) (2S)-2-aminopropanoate
PubChem CID89084583
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name(2-sulfanylphenyl) (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)Oc1ccccc1S
InChIInChI=1S/C9H11NO2S/c1-6(10)9(11)12-7-4-2-3-5-8(7)13/h2-6,13H,10H2,1H3/t6-/m0/s1
InChIKeyDCNIJWVMLFQGKD-LURJTMIESA-N
XLogP1.23
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-carbamoylphenyl) (2S)-2-aminopropanoate
CID 174745717
naphthalen-1-yl (2R)-2-aminopropanoate
CID 18639263
(2-benzoylphenyl) (2S)-2-aminopropanoate
CID 67465428
(2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one
CID 91120134
[(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-ethylsulfinothioylphenyl) (2S)-2-aminopropanoate
CID 59270260
[2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 118108385
(2,5-dihydroxyphenyl) (2S)-2-aminopropanoate
CID 90946685
(2-methoxyphenyl) 2-methylpropanoate
CID 836904
2-aminopropanoic acid;toluene
CID 18362169
2-(2-methylpropanoyloxy)benzoic acid
CID 54224926
[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylphenyl) (2S)-2-aminopropanoate?
The IUPAC name of (2-sulfanylphenyl) (2S)-2-aminopropanoate (CID 89084583) is (2-sulfanylphenyl) (2S)-2-aminopropanoate.
What is the SMILES notation for (2-sulfanylphenyl) (2S)-2-aminopropanoate?
The canonical SMILES for (2-sulfanylphenyl) (2S)-2-aminopropanoate is C[C@H](N)C(=O)Oc1ccccc1S.
What is the InChIKey of (2-sulfanylphenyl) (2S)-2-aminopropanoate?
The InChIKey is DCNIJWVMLFQGKD-LURJTMIESA-N. The full InChI is InChI=1S/C9H11NO2S/c1-6(10)9(11)12-7-4-2-3-5-8(7)13/h2-6,13H,10H2,1H3/t6-/m0/s1.
What are the key properties of (2-sulfanylphenyl) (2S)-2-aminopropanoate?
(2-sulfanylphenyl) (2S)-2-aminopropanoate has a molecular weight of 197.26 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylphenyl) (2S)-2-aminopropanoate is sourced from PubChem (CID 89084583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).