ethyl 2-[(S)-tert-butylsulfinyl]ethanimidate

C8H17NO2S — CID 175191176

IUPACethyl 2-[(S)-tert-butylsulfinyl]ethanimidate
SMILES[H]/N=C(/C[S@](=O)C(C)(C)C)OCC
InChIInChI=1S/C8H17NO2S/c1-5-11-7(9)6-12(10)8(2,3)4/h9H,5-6H2,1-4H3/b9-7-/t12-/m0/s1
InChIKeyMQIUOAGRISGKPY-UPZNUWHASA-N
MW191.30 g/mol
LogP1.55
Rot. Bonds3

About ethyl 2-[(S)-tert-butylsulfinyl]ethanimidate

ethyl 2-[(S)-tert-butylsulfinyl]ethanimidate (PubChem CID 175191176) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is ethyl 2-[(S)-tert-butylsulfinyl]ethanimidate.

Molecular Properties

Compound Nameethyl 2-[(S)-tert-butylsulfinyl]ethanimidate
PubChem CID175191176
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Nameethyl 2-[(S)-tert-butylsulfinyl]ethanimidate
SMILES[H]/N=C(/C[S@](=O)C(C)(C)C)OCC
InChIInChI=1S/C8H17NO2S/c1-5-11-7(9)6-12(10)8(2,3)4/h9H,5-6H2,1-4H3/b9-7-/t12-/m0/s1
InChIKeyMQIUOAGRISGKPY-UPZNUWHASA-N
XLogP1.55
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.55
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'}

Analyze ethyl 2-[(S)-tert-butylsulfinyl]ethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-chlorooxyethanimidate
CID 87297173
ethyl 6-amino-6-oxohexanimidate;hydrochloride
CID 87460116
ethyl 2-imino-3,3-dimethylbutanoate
CID 134381367
ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride
CID 160619856
ethyl 2-propylsulfanylethanimidate
CID 65128997
ethyl 4-bromobutanimidate;hydrochloride
CID 75357912
ethyl 5-chloropentanimidate
CID 13163353
ethyl 2-(2-methylpropanoylamino)ethanimidate
CID 45122879
ethyl 2-methyl-2-methylsulfanylpropanimidate
CID 127002655
ethyl 2-amino-2-iminoacetate
CID 19017716
ethyl 2-[(R)-tert-butylsulfinyl]-2,2-difluoroacetate
CID 99982901
ethyl 2-imino-3-sulfanylpropanoate
CID 23182282

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(S)-tert-butylsulfinyl]ethanimidate?
The IUPAC name of ethyl 2-[(S)-tert-butylsulfinyl]ethanimidate (CID 175191176) is ethyl 2-[(S)-tert-butylsulfinyl]ethanimidate.
What is the SMILES notation for ethyl 2-[(S)-tert-butylsulfinyl]ethanimidate?
The canonical SMILES for ethyl 2-[(S)-tert-butylsulfinyl]ethanimidate is [H]/N=C(/C[S@](=O)C(C)(C)C)OCC.
What is the InChIKey of ethyl 2-[(S)-tert-butylsulfinyl]ethanimidate?
The InChIKey is MQIUOAGRISGKPY-UPZNUWHASA-N. The full InChI is InChI=1S/C8H17NO2S/c1-5-11-7(9)6-12(10)8(2,3)4/h9H,5-6H2,1-4H3/b9-7-/t12-/m0/s1.
What are the key properties of ethyl 2-[(S)-tert-butylsulfinyl]ethanimidate?
ethyl 2-[(S)-tert-butylsulfinyl]ethanimidate has a molecular weight of 191.30 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(S)-tert-butylsulfinyl]ethanimidate is sourced from PubChem (CID 175191176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).