methyl (1Z)-N-tert-butylsulfinyl-3-methylbutanimidate

C10H21NO2S — CID 177473365

IUPACmethyl (1Z)-N-tert-butylsulfinyl-3-methylbutanimidate
SMILESCO/C(CC(C)C)=N\S(=O)C(C)(C)C
InChIInChI=1S/C10H21NO2S/c1-8(2)7-9(13-6)11-14(12)10(3,4)5/h8H,7H2,1-6H3/b11-9-
InChIKeyNZHKTMCMRHPPRE-LUAWRHEFSA-N
MW219.35 g/mol
LogP2.54
Rot. Bonds3

About methyl (1Z)-N-tert-butylsulfinyl-3-methylbutanimidate

methyl (1Z)-N-tert-butylsulfinyl-3-methylbutanimidate (PubChem CID 177473365) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is methyl (1Z)-N-tert-butylsulfinyl-3-methylbutanimidate.

Molecular Properties

Compound Namemethyl (1Z)-N-tert-butylsulfinyl-3-methylbutanimidate
PubChem CID177473365
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Namemethyl (1Z)-N-tert-butylsulfinyl-3-methylbutanimidate
SMILESCO/C(CC(C)C)=N\S(=O)C(C)(C)C
InChIInChI=1S/C10H21NO2S/c1-8(2)7-9(13-6)11-14(12)10(3,4)5/h8H,7H2,1-6H3/b11-9-
InChIKeyNZHKTMCMRHPPRE-LUAWRHEFSA-N
XLogP2.54
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-N-tert-butylsulfinyl-3-methylbutanimidate?
The IUPAC name of methyl (1Z)-N-tert-butylsulfinyl-3-methylbutanimidate (CID 177473365) is methyl (1Z)-N-tert-butylsulfinyl-3-methylbutanimidate.
What is the SMILES notation for methyl (1Z)-N-tert-butylsulfinyl-3-methylbutanimidate?
The canonical SMILES for methyl (1Z)-N-tert-butylsulfinyl-3-methylbutanimidate is CO/C(CC(C)C)=N\S(=O)C(C)(C)C.
What is the InChIKey of methyl (1Z)-N-tert-butylsulfinyl-3-methylbutanimidate?
The InChIKey is NZHKTMCMRHPPRE-LUAWRHEFSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-8(2)7-9(13-6)11-14(12)10(3,4)5/h8H,7H2,1-6H3/b11-9-.
What are the key properties of methyl (1Z)-N-tert-butylsulfinyl-3-methylbutanimidate?
methyl (1Z)-N-tert-butylsulfinyl-3-methylbutanimidate has a molecular weight of 219.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-tert-butylsulfinyl-3-methylbutanimidate is sourced from PubChem (CID 177473365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).