methyl (1Z,2S)-N-[(R)-tert-butylsulfinyl]-2-ethylpentanimidate

C12H25NO2S — CID 42644745

IUPACmethyl (1Z,2S)-N-[(R)-tert-butylsulfinyl]-2-ethylpentanimidate
SMILESCCC[C@H](CC)/C(=N/[S@](=O)C(C)(C)C)OC
InChIInChI=1S/C12H25NO2S/c1-7-9-10(8-2)11(15-6)13-16(14)12(3,4)5/h10H,7-9H2,1-6H3/b13-11-/t10-,16+/m0/s1
InChIKeyHOMUZAYNIPXOPE-HGZZUCKGSA-N
MW247.40 g/mol
LogP3.32
Rot. Bonds5

About methyl (1Z,2S)-N-[(R)-tert-butylsulfinyl]-2-ethylpentanimidate

methyl (1Z,2S)-N-[(R)-tert-butylsulfinyl]-2-ethylpentanimidate (PubChem CID 42644745) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is methyl (1Z,2S)-N-[(R)-tert-butylsulfinyl]-2-ethylpentanimidate.

Molecular Properties

Compound Namemethyl (1Z,2S)-N-[(R)-tert-butylsulfinyl]-2-ethylpentanimidate
PubChem CID42644745
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Namemethyl (1Z,2S)-N-[(R)-tert-butylsulfinyl]-2-ethylpentanimidate
SMILESCCC[C@H](CC)/C(=N/[S@](=O)C(C)(C)C)OC
InChIInChI=1S/C12H25NO2S/c1-7-9-10(8-2)11(15-6)13-16(14)12(3,4)5/h10H,7-9H2,1-6H3/b13-11-/t10-,16+/m0/s1
InChIKeyHOMUZAYNIPXOPE-HGZZUCKGSA-N
XLogP3.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 53.32
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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Related Compounds

methyl (1Z,2R)-N-[(R)-tert-butylsulfinyl]-5-chloro-2-ethylpentanimidate
CID 50942756
dimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate
CID 139094130
methyl (1Z)-N-tert-butylsulfinyl-3-methylbutanimidate
CID 177473365
(S)-N-butan-2-ylidene-2-methylpropane-2-sulfinamide
CID 129363243
2-ethyl-N-methylpentanamide
CID 55287466
2-ethylpentanethioic S-acid
CID 18377889
2-ethyl-N-methylpentanamide;molecular hydrogen
CID 142188922
2-ethylpentanoic acid
CID 158993232
2-ethylpentanoic acid
CID 30020
ethane;(3S)-3-ethyl-N-methyl-2-oxohexanamide
CID 143355170
2-ethylpentaneperoxoic acid
CID 178072085
methyl 6-acetylnonanoate
CID 101282206

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,2S)-N-[(R)-tert-butylsulfinyl]-2-ethylpentanimidate?
The IUPAC name of methyl (1Z,2S)-N-[(R)-tert-butylsulfinyl]-2-ethylpentanimidate (CID 42644745) is methyl (1Z,2S)-N-[(R)-tert-butylsulfinyl]-2-ethylpentanimidate.
What is the SMILES notation for methyl (1Z,2S)-N-[(R)-tert-butylsulfinyl]-2-ethylpentanimidate?
The canonical SMILES for methyl (1Z,2S)-N-[(R)-tert-butylsulfinyl]-2-ethylpentanimidate is CCC[C@H](CC)/C(=N/[S@](=O)C(C)(C)C)OC.
What is the InChIKey of methyl (1Z,2S)-N-[(R)-tert-butylsulfinyl]-2-ethylpentanimidate?
The InChIKey is HOMUZAYNIPXOPE-HGZZUCKGSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-7-9-10(8-2)11(15-6)13-16(14)12(3,4)5/h10H,7-9H2,1-6H3/b13-11-/t10-,16+/m0/s1.
What are the key properties of methyl (1Z,2S)-N-[(R)-tert-butylsulfinyl]-2-ethylpentanimidate?
methyl (1Z,2S)-N-[(R)-tert-butylsulfinyl]-2-ethylpentanimidate has a molecular weight of 247.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z,2S)-N-[(R)-tert-butylsulfinyl]-2-ethylpentanimidate is sourced from PubChem (CID 42644745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).