(2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one

C9H11NOS — CID 91120134

IUPAC(2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one
SMILESC[C@H](N)C(=O)c1ccccc1S
InChIInChI=1S/C9H11NOS/c1-6(10)9(11)7-4-2-3-5-8(7)12/h2-6,12H,10H2,1H3/t6-/m0/s1
InChIKeyLQIRMFQCLFAAEX-LURJTMIESA-N
MW181.26 g/mol
LogP1.51
Rot. Bonds2

About (2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one

(2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one (PubChem CID 91120134) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is (2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one
PubChem CID91120134
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name(2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one
SMILESC[C@H](N)C(=O)c1ccccc1S
InChIInChI=1S/C9H11NOS/c1-6(10)9(11)7-4-2-3-5-8(7)12/h2-6,12H,10H2,1H3/t6-/m0/s1
InChIKeyLQIRMFQCLFAAEX-LURJTMIESA-N
XLogP1.51
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[2-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 157105936
2-amino-1-[2-(1-fluoroethyl)phenyl]propan-1-one
CID 84666194
2-amino-1-[2-(difluoromethyl)phenyl]propan-1-one
CID 84668702
2-amino-1-(3-hydroxy-2-methylphenyl)propan-1-one
CID 83827997
(2-sulfanylphenyl) (2S)-2-aminopropanoate
CID 89084583
2-sulfanylbenzoic acid
CID 5443
2-amino-1-(3-ethyl-2-hydroxyphenyl)propan-1-one
CID 84664766
2-amino-1-[2-(2-fluoro-2-methylpropyl)phenyl]propan-1-one
CID 84688472
S-methyl 2-sulfanylbenzenecarbothioate
CID 87476324
(2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid
CID 165348804
2-amino-1-(3-fluoro-2-methoxyphenyl)propan-1-one
CID 82399071
2-amino-1-[3-fluoro-2-(1-fluoroethyl)phenyl]propan-1-one
CID 84679562

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one (CID 91120134) is (2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one is C[C@H](N)C(=O)c1ccccc1S.
What is the InChIKey of (2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one?
The InChIKey is LQIRMFQCLFAAEX-LURJTMIESA-N. The full InChI is InChI=1S/C9H11NOS/c1-6(10)9(11)7-4-2-3-5-8(7)12/h2-6,12H,10H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one?
(2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one has a molecular weight of 181.26 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(2-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 91120134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).