ethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate

C7H11NO5S2 — CID 174394363

IUPACethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)C(N)=O.O=C(S)C(=O)S
InChIInChI=1S/C5H9NO3.C2H2O2S2/c1-3(4(6)7)5(8)9-2;3-1(5)2(4)6/h3H,1-2H3,(H2,6,7);(H,3,5)(H,4,6)
InChIKeyHOHHVCSPALFVEG-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.82
Rot. Bonds3

About ethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate

ethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate (PubChem CID 174394363) has the molecular formula C7H11NO5S2 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate
PubChem CID174394363
Molecular FormulaC7H11NO5S2
Molecular Weight253.30 g/mol
Exact Mass253.01
IUPAC Nameethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)C(N)=O.O=C(S)C(=O)S
InChIInChI=1S/C5H9NO3.C2H2O2S2/c1-3(4(6)7)5(8)9-2;3-1(5)2(4)6/h3H,1-2H3,(H2,6,7);(H,3,5)(H,4,6)
InChIKeyHOHHVCSPALFVEG-UHFFFAOYSA-N
XLogP-0.82
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate?
The IUPAC name of ethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate (CID 174394363) is ethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate?
The canonical SMILES for ethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate is COC(=O)C(C)C(N)=O.O=C(S)C(=O)S.
What is the InChIKey of ethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate?
The InChIKey is HOHHVCSPALFVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3.C2H2O2S2/c1-3(4(6)7)5(8)9-2;3-1(5)2(4)6/h3H,1-2H3,(H2,6,7);(H,3,5)(H,4,6).
What are the key properties of ethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate?
ethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate has a molecular weight of 253.30 g/mol, XLogP of -0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate is sourced from PubChem (CID 174394363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).