methyl (1Z,2R)-N-[(R)-tert-butylsulfinyl]-5-chloro-2-ethylpentanimidate

C12H24ClNO2S — CID 50942756

IUPACmethyl (1Z,2R)-N-[(R)-tert-butylsulfinyl]-5-chloro-2-ethylpentanimidate
SMILESCC[C@H](CCCCl)/C(=N/[S@](=O)C(C)(C)C)OC
InChIInChI=1S/C12H24ClNO2S/c1-6-10(8-7-9-13)11(16-5)14-17(15)12(2,3)4/h10H,6-9H2,1-5H3/b14-11-/t10-,17-/m1/s1
InChIKeyNPVVMRCHQLXUBO-SVALEXBGSA-N
MW281.85 g/mol
LogP3.54
Rot. Bonds6

About methyl (1Z,2R)-N-[(R)-tert-butylsulfinyl]-5-chloro-2-ethylpentanimidate

methyl (1Z,2R)-N-[(R)-tert-butylsulfinyl]-5-chloro-2-ethylpentanimidate (PubChem CID 50942756) has the molecular formula C12H24ClNO2S and a molecular weight of 281.85 g/mol. Its IUPAC name is methyl (1Z,2R)-N-[(R)-tert-butylsulfinyl]-5-chloro-2-ethylpentanimidate.

Molecular Properties

Compound Namemethyl (1Z,2R)-N-[(R)-tert-butylsulfinyl]-5-chloro-2-ethylpentanimidate
PubChem CID50942756
Molecular FormulaC12H24ClNO2S
Molecular Weight281.85 g/mol
Exact Mass281.12
IUPAC Namemethyl (1Z,2R)-N-[(R)-tert-butylsulfinyl]-5-chloro-2-ethylpentanimidate
SMILESCC[C@H](CCCCl)/C(=N/[S@](=O)C(C)(C)C)OC
InChIInChI=1S/C12H24ClNO2S/c1-6-10(8-7-9-13)11(16-5)14-17(15)12(2,3)4/h10H,6-9H2,1-5H3/b14-11-/t10-,17-/m1/s1
InChIKeyNPVVMRCHQLXUBO-SVALEXBGSA-N
XLogP3.54
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.85
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (1Z,2S)-N-[(R)-tert-butylsulfinyl]-2-ethylpentanimidate
CID 42644745
5-chloro-2-ethylpentanoic acid
CID 55301111
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
(NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide
CID 57333504
(R)-2-methyl-N-undecan-6-ylidenepropane-2-sulfinamide
CID 11242779
N-(5-chloro-2,2-dimethylpentyl)-2-ethylbutanamide
CID 106144319
(NE,R)-N-decan-2-ylidene-2-methylpropane-2-sulfinamide
CID 16753574
methyl 5-chloro-2-hydroxypentanoate
CID 55302399
methyl 7-chloro-4-sulfanylheptanoate
CID 141060671
6,8-dichloro-2-ethyloctanoic acid
CID 52982812

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,2R)-N-[(R)-tert-butylsulfinyl]-5-chloro-2-ethylpentanimidate?
The IUPAC name of methyl (1Z,2R)-N-[(R)-tert-butylsulfinyl]-5-chloro-2-ethylpentanimidate (CID 50942756) is methyl (1Z,2R)-N-[(R)-tert-butylsulfinyl]-5-chloro-2-ethylpentanimidate.
What is the SMILES notation for methyl (1Z,2R)-N-[(R)-tert-butylsulfinyl]-5-chloro-2-ethylpentanimidate?
The canonical SMILES for methyl (1Z,2R)-N-[(R)-tert-butylsulfinyl]-5-chloro-2-ethylpentanimidate is CC[C@H](CCCCl)/C(=N/[S@](=O)C(C)(C)C)OC.
What is the InChIKey of methyl (1Z,2R)-N-[(R)-tert-butylsulfinyl]-5-chloro-2-ethylpentanimidate?
The InChIKey is NPVVMRCHQLXUBO-SVALEXBGSA-N. The full InChI is InChI=1S/C12H24ClNO2S/c1-6-10(8-7-9-13)11(16-5)14-17(15)12(2,3)4/h10H,6-9H2,1-5H3/b14-11-/t10-,17-/m1/s1.
What are the key properties of methyl (1Z,2R)-N-[(R)-tert-butylsulfinyl]-5-chloro-2-ethylpentanimidate?
methyl (1Z,2R)-N-[(R)-tert-butylsulfinyl]-5-chloro-2-ethylpentanimidate has a molecular weight of 281.85 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z,2R)-N-[(R)-tert-butylsulfinyl]-5-chloro-2-ethylpentanimidate is sourced from PubChem (CID 50942756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).