methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride

C5H12ClNO2S — CID 142639928

IUPACmethyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)CCS.Cl
InChIInChI=1S/C5H11NO2S.ClH/c1-8-5(7)4(6)2-3-9;/h4,9H,2-3,6H2,1H3;1H/t4-;/m0./s1
InChIKeyQCLPCFDLIJEKTR-WCCKRBBISA-N
MW185.68 g/mol
LogP0.23
Rot. Bonds3

About methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride

methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride (PubChem CID 142639928) has the molecular formula C5H12ClNO2S and a molecular weight of 185.68 g/mol. Its IUPAC name is methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride
PubChem CID142639928
Molecular FormulaC5H12ClNO2S
Molecular Weight185.68 g/mol
Exact Mass185.03
IUPAC Namemethyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)CCS.Cl
InChIInChI=1S/C5H11NO2S.ClH/c1-8-5(7)4(6)2-3-9;/h4,9H,2-3,6H2,1H3;1H/t4-;/m0./s1
InChIKeyQCLPCFDLIJEKTR-WCCKRBBISA-N
XLogP0.23
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-sulfanylbutaneperoxoate
CID 129143638
methyl (2R)-2,4-diaminobutanoate;dihydrochloride
CID 155920841
methyl 2-aminopentanoate
CID 533890
methyl (2R)-2-amino-4-fluorobutanoate
CID 124512753
acetyl (2R)-2-amino-4-sulfanylbutanoate
CID 87669998
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
methyl (2S)-2-amino-3-methoxypropanoate
CID 11182627
methyl 2-amino-3-hydroxypropanoate;hydrochloride
CID 517373
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988
methyl (2S)-2-aminohexanoate
CID 7018840
methyl (2S)-2-amino-3-chloropropanoate;hydrochloride
CID 13050342

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride (CID 142639928) is methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride is COC(=O)[C@@H](N)CCS.Cl.
What is the InChIKey of methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride?
The InChIKey is QCLPCFDLIJEKTR-WCCKRBBISA-N. The full InChI is InChI=1S/C5H11NO2S.ClH/c1-8-5(7)4(6)2-3-9;/h4,9H,2-3,6H2,1H3;1H/t4-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride?
methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride has a molecular weight of 185.68 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride is sourced from PubChem (CID 142639928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).