(E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine

C16H24N2OS — CID 177438827

IUPAC(E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine
SMILESCOC[C@@H]1CCCN1/N=C/[C@H](C)SCc1ccccc1
InChIInChI=1S/C16H24N2OS/c1-14(20-13-15-7-4-3-5-8-15)11-17-18-10-6-9-16(18)12-19-2/h3-5,7-8,11,14,16H,6,9-10,12-13H2,1-2H3/b17-11+/t14-,16-/m0/s1
InChIKeyVAJHHSLZUOERRZ-AHEZAYJZSA-N
MW292.45 g/mol
LogP3.40
Rot. Bonds7

About (E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine

(E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine (PubChem CID 177438827) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is (E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine.

Molecular Properties

Compound Name(E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine
PubChem CID177438827
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name(E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine
SMILESCOC[C@@H]1CCCN1/N=C/[C@H](C)SCc1ccccc1
InChIInChI=1S/C16H24N2OS/c1-14(20-13-15-7-4-3-5-8-15)11-17-18-10-6-9-16(18)12-19-2/h3-5,7-8,11,14,16H,6,9-10,12-13H2,1-2H3/b17-11+/t14-,16-/m0/s1
InChIKeyVAJHHSLZUOERRZ-AHEZAYJZSA-N
XLogP3.40
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-imine
CID 135050661
(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 10956776
(E,2R)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 15971722
(1E)-1-[2-(methoxymethyl)pyrrolidin-1-yl]iminopent-4-en-2-ol
CID 177492712
[(1E)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-yl] acetate
CID 10978077
(2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine
CID 11153167
(E,2S)-3-(4-bromophenyl)-2-tert-butylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine
CID 11165857
(E)-N,N'-bis[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentane-1,5-diimine
CID 10892701
(2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine
CID 11235668
(E)-N-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 177410895
(2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine
CID 11247681
methyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate
CID 15034229

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine?
The IUPAC name of (E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine (CID 177438827) is (E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine.
What is the SMILES notation for (E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine?
The canonical SMILES for (E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine is COC[C@@H]1CCCN1/N=C/[C@H](C)SCc1ccccc1.
What is the InChIKey of (E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine?
The InChIKey is VAJHHSLZUOERRZ-AHEZAYJZSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-14(20-13-15-7-4-3-5-8-15)11-17-18-10-6-9-16(18)12-19-2/h3-5,7-8,11,14,16H,6,9-10,12-13H2,1-2H3/b17-11+/t14-,16-/m0/s1.
What are the key properties of (E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine?
(E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine has a molecular weight of 292.45 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine is sourced from PubChem (CID 177438827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).