ethyl 3-aminosulfanylpropanoate;hydrochloride

C5H12ClNO2S — CID 174517212

IUPACethyl 3-aminosulfanylpropanoate;hydrochloride
SMILESCCOC(=O)CCSN.Cl
InChIInChI=1S/C5H11NO2S.ClH/c1-2-8-5(7)3-4-9-6;/h2-4,6H2,1H3;1H
InChIKeyVXQWHHXBFVHHII-UHFFFAOYSA-N
MW185.68 g/mol
LogP0.97
Rot. Bonds4

About ethyl 3-aminosulfanylpropanoate;hydrochloride

ethyl 3-aminosulfanylpropanoate;hydrochloride (PubChem CID 174517212) has the molecular formula C5H12ClNO2S and a molecular weight of 185.68 g/mol. Its IUPAC name is ethyl 3-aminosulfanylpropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-aminosulfanylpropanoate;hydrochloride
PubChem CID174517212
Molecular FormulaC5H12ClNO2S
Molecular Weight185.68 g/mol
Exact Mass185.03
IUPAC Nameethyl 3-aminosulfanylpropanoate;hydrochloride
SMILESCCOC(=O)CCSN.Cl
InChIInChI=1S/C5H11NO2S.ClH/c1-2-8-5(7)3-4-9-6;/h2-4,6H2,1H3;1H
InChIKeyVXQWHHXBFVHHII-UHFFFAOYSA-N
XLogP0.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 50.97
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

methyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517210
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 54060780
ethyl 3-(difluoromethylsulfanyl)propanoate
CID 175669295
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
diethyl icosanedioate
CID 5058538
ethyl 3-hydroxypropanoate
CID 160663371
ethyl 3-carbamoyloxypropanoate
CID 175485814
ethyl 4-aminobutanoate;hydrochloride
CID 12649661
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate
CID 66228269

Frequently Asked Questions

What is the IUPAC name of ethyl 3-aminosulfanylpropanoate;hydrochloride?
The IUPAC name of ethyl 3-aminosulfanylpropanoate;hydrochloride (CID 174517212) is ethyl 3-aminosulfanylpropanoate;hydrochloride.
What is the SMILES notation for ethyl 3-aminosulfanylpropanoate;hydrochloride?
The canonical SMILES for ethyl 3-aminosulfanylpropanoate;hydrochloride is CCOC(=O)CCSN.Cl.
What is the InChIKey of ethyl 3-aminosulfanylpropanoate;hydrochloride?
The InChIKey is VXQWHHXBFVHHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S.ClH/c1-2-8-5(7)3-4-9-6;/h2-4,6H2,1H3;1H.
What are the key properties of ethyl 3-aminosulfanylpropanoate;hydrochloride?
ethyl 3-aminosulfanylpropanoate;hydrochloride has a molecular weight of 185.68 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-aminosulfanylpropanoate;hydrochloride is sourced from PubChem (CID 174517212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).