azane;ethyl 3-sulfanylpropanoate;hydrate

C5H15NO3S — CID 174908261

IUPACazane;ethyl 3-sulfanylpropanoate;hydrate
SMILESCCOC(=O)CCS.N.O
InChIInChI=1S/C5H10O2S.H3N.H2O/c1-2-7-5(6)3-4-8;;/h8H,2-4H2,1H3;1H3;1H2
InChIKeyHWGCEPGUSUGQLJ-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.21
Rot. Bonds3

About azane;ethyl 3-sulfanylpropanoate;hydrate

azane;ethyl 3-sulfanylpropanoate;hydrate (PubChem CID 174908261) has the molecular formula C5H15NO3S and a molecular weight of 169.25 g/mol. Its IUPAC name is azane;ethyl 3-sulfanylpropanoate;hydrate.

Molecular Properties

Compound Nameazane;ethyl 3-sulfanylpropanoate;hydrate
PubChem CID174908261
Molecular FormulaC5H15NO3S
Molecular Weight169.25 g/mol
Exact Mass169.08
IUPAC Nameazane;ethyl 3-sulfanylpropanoate;hydrate
SMILESCCOC(=O)CCS.N.O
InChIInChI=1S/C5H10O2S.H3N.H2O/c1-2-7-5(6)3-4-8;;/h8H,2-4H2,1H3;1H3;1H2
InChIKeyHWGCEPGUSUGQLJ-UHFFFAOYSA-N
XLogP0.21
TPSA92.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.21
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

ethyl 3-sulfanylpropanoate
CID 21625
propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate
CID 88805997
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538
bis(butyl 3-sulfanylpropanoate);zinc
CID 87181906
CID 132595858
CID 132595858
CID 135037216
CID 135037216
ethyl 3-iodopropanoate
CID 10911297
CID 88852626
CID 88852626

Frequently Asked Questions

What is the IUPAC name of azane;ethyl 3-sulfanylpropanoate;hydrate?
The IUPAC name of azane;ethyl 3-sulfanylpropanoate;hydrate (CID 174908261) is azane;ethyl 3-sulfanylpropanoate;hydrate.
What is the SMILES notation for azane;ethyl 3-sulfanylpropanoate;hydrate?
The canonical SMILES for azane;ethyl 3-sulfanylpropanoate;hydrate is CCOC(=O)CCS.N.O.
What is the InChIKey of azane;ethyl 3-sulfanylpropanoate;hydrate?
The InChIKey is HWGCEPGUSUGQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S.H3N.H2O/c1-2-7-5(6)3-4-8;;/h8H,2-4H2,1H3;1H3;1H2.
What are the key properties of azane;ethyl 3-sulfanylpropanoate;hydrate?
azane;ethyl 3-sulfanylpropanoate;hydrate has a molecular weight of 169.25 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethyl 3-sulfanylpropanoate;hydrate is sourced from PubChem (CID 174908261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).