methyl 3-aminosulfanylpropanoate;hydrochloride

C4H10ClNO2S — CID 174517210

IUPACmethyl 3-aminosulfanylpropanoate;hydrochloride
SMILESCOC(=O)CCSN.Cl
InChIInChI=1S/C4H9NO2S.ClH/c1-7-4(6)2-3-8-5;/h2-3,5H2,1H3;1H
InChIKeyWKRSSAWWKCPQQN-UHFFFAOYSA-N
MW171.65 g/mol
LogP0.58
Rot. Bonds3

About methyl 3-aminosulfanylpropanoate;hydrochloride

methyl 3-aminosulfanylpropanoate;hydrochloride (PubChem CID 174517210) has the molecular formula C4H10ClNO2S and a molecular weight of 171.65 g/mol. Its IUPAC name is methyl 3-aminosulfanylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-aminosulfanylpropanoate;hydrochloride
PubChem CID174517210
Molecular FormulaC4H10ClNO2S
Molecular Weight171.65 g/mol
Exact Mass171.01
IUPAC Namemethyl 3-aminosulfanylpropanoate;hydrochloride
SMILESCOC(=O)CCSN.Cl
InChIInChI=1S/C4H9NO2S.ClH/c1-7-4(6)2-3-8-5;/h2-3,5H2,1H3;1H
InChIKeyWKRSSAWWKCPQQN-UHFFFAOYSA-N
XLogP0.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.65
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517212
dimethyl pentanedioate;hydrochloride
CID 175168861
methyl 3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanoate
CID 63580489
acetamide;acetylene;methyl 3-hydroxysulfanylpropanoate
CID 177062934
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl butanoate;tetrahydrochloride
CID 173289582
methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate
CID 169211921
methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
CID 102005460
methyl 4-aminobutanoate;dihydrochloride
CID 170991800
methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide
CID 144941805
3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropanoic acid
CID 129026288
methyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;hydrochloride
CID 172915982

Frequently Asked Questions

What is the IUPAC name of methyl 3-aminosulfanylpropanoate;hydrochloride?
The IUPAC name of methyl 3-aminosulfanylpropanoate;hydrochloride (CID 174517210) is methyl 3-aminosulfanylpropanoate;hydrochloride.
What is the SMILES notation for methyl 3-aminosulfanylpropanoate;hydrochloride?
The canonical SMILES for methyl 3-aminosulfanylpropanoate;hydrochloride is COC(=O)CCSN.Cl.
What is the InChIKey of methyl 3-aminosulfanylpropanoate;hydrochloride?
The InChIKey is WKRSSAWWKCPQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S.ClH/c1-7-4(6)2-3-8-5;/h2-3,5H2,1H3;1H.
What are the key properties of methyl 3-aminosulfanylpropanoate;hydrochloride?
methyl 3-aminosulfanylpropanoate;hydrochloride has a molecular weight of 171.65 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-aminosulfanylpropanoate;hydrochloride is sourced from PubChem (CID 174517210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).