[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride

C4H10ClNO2S — CID 29144

IUPAC[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride
SMILESCOC(=O)[C@@H]([NH3+])CS.[Cl-]
InChIInChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H/t3-;/m0./s1
InChIKeyWHOHXJZQBJXAKL-DFWYDOINSA-N
MW171.65 g/mol
LogP-4.30
Rot. Bonds2

About [(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride

[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride (PubChem CID 29144) has the molecular formula C4H10ClNO2S and a molecular weight of 171.65 g/mol. Its IUPAC name is [(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride
PubChem CID29144
Molecular FormulaC4H10ClNO2S
Molecular Weight171.65 g/mol
Exact Mass171.01
IUPAC Name[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride
SMILESCOC(=O)[C@@H]([NH3+])CS.[Cl-]
InChIInChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H/t3-;/m0./s1
InChIKeyWHOHXJZQBJXAKL-DFWYDOINSA-N
XLogP-4.30
TPSA53.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.65
LogP ≤ 5-4.30
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

L-Cysteine, methyl ester, hydrochloride
CID 2733208
L-Cysteine, methyl ester
CID 29145
Ethyl cysteinate hydrochloride
CID 2723617
Cysteine, methyl ester, hydrochloride (1:1)
CID 21951
Ethyl L-cysteinate
CID 13359
L-Cystine, 1,1'-dimethyl ester
CID 2724377
Methyl DL-cysteinate
CID 4040
Alanine methyl ester hydrochloride
CID 2733257
Alanine, methyl ester, hydrochloride (1:1)
CID 2756298
L-Methionine, methyl ester, hydrochloride
CID 11435579
methyl (2S)-2-amino-4-(methylsulfanyl)butanoate
CID 64684
Ethitanin
CID 13358

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride?
The IUPAC name of [(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride (CID 29144) is [(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride.
What is the SMILES notation for [(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride?
The canonical SMILES for [(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride is COC(=O)[C@@H]([NH3+])CS.[Cl-].
What is the InChIKey of [(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride?
The InChIKey is WHOHXJZQBJXAKL-DFWYDOINSA-N. The full InChI is InChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H/t3-;/m0./s1.
What are the key properties of [(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride?
[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride has a molecular weight of 171.65 g/mol, XLogP of -4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]azanium chloride is sourced from PubChem (CID 29144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).