2-ethylimino-2-methylsulfanylacetic acid

C5H9NO2S — CID 87606633

IUPAC2-ethylimino-2-methylsulfanylacetic acid
SMILESCC/N=C(\SC)C(=O)O
InChIInChI=1S/C5H9NO2S/c1-3-6-4(9-2)5(7)8/h3H2,1-2H3,(H,7,8)/b6-4-
InChIKeyPPTMQMKYXOLVBW-XQRVVYSFSA-N
MW147.20 g/mol
LogP0.85
Rot. Bonds1

About 2-ethylimino-2-methylsulfanylacetic acid

2-ethylimino-2-methylsulfanylacetic acid (PubChem CID 87606633) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 2-ethylimino-2-methylsulfanylacetic acid.

Molecular Properties

Compound Name2-ethylimino-2-methylsulfanylacetic acid
PubChem CID87606633
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name2-ethylimino-2-methylsulfanylacetic acid
SMILESCC/N=C(\SC)C(=O)O
InChIInChI=1S/C5H9NO2S/c1-3-6-4(9-2)5(7)8/h3H2,1-2H3,(H,7,8)/b6-4-
InChIKeyPPTMQMKYXOLVBW-XQRVVYSFSA-N
XLogP0.85
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-ethyliminoacetic acid
CID 12538241
methyl N'-ethylcarbamimidothioate;hydrochloride
CID 158305401
methyl N-ethyl-2-nitroethanimidothioate
CID 54531146
ethanol;oxalic acid
CID 172820699
oxalic acid;tetraethylazanium
CID 24888116
(E)-3-(N-ethyl-C-methylcarbonimidoyl)-4-hydroxypent-3-en-2-one
CID 137274207
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethyliminoacetic acid
CID 91057272
methyl 2-amino-N-iodo-2-oxoethanimidothioate
CID 163983413
4-methylsulfanyl-2,4-dioxobutanoic acid
CID 123205508
(E)-N-ethyl-4-(3-methylbut-2-en-2-yloxy)-3-methylsulfanylpent-3-en-2-imine
CID 123168827
carbonic acid;propane
CID 87396872
dimethyl (1E,2Z)-N,N'-dihydroxyethanediimidothioate
CID 136866772

Frequently Asked Questions

What is the IUPAC name of 2-ethylimino-2-methylsulfanylacetic acid?
The IUPAC name of 2-ethylimino-2-methylsulfanylacetic acid (CID 87606633) is 2-ethylimino-2-methylsulfanylacetic acid.
What is the SMILES notation for 2-ethylimino-2-methylsulfanylacetic acid?
The canonical SMILES for 2-ethylimino-2-methylsulfanylacetic acid is CC/N=C(\SC)C(=O)O.
What is the InChIKey of 2-ethylimino-2-methylsulfanylacetic acid?
The InChIKey is PPTMQMKYXOLVBW-XQRVVYSFSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-3-6-4(9-2)5(7)8/h3H2,1-2H3,(H,7,8)/b6-4-.
What are the key properties of 2-ethylimino-2-methylsulfanylacetic acid?
2-ethylimino-2-methylsulfanylacetic acid has a molecular weight of 147.20 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylimino-2-methylsulfanylacetic acid is sourced from PubChem (CID 87606633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).