(E)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine

C15H22N2OS — CID 14974113

IUPAC(E)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine
SMILESCOC[C@@H]1CCCN1/N=C/CSCc1ccccc1
InChIInChI=1S/C15H22N2OS/c1-18-12-15-8-5-10-17(15)16-9-11-19-13-14-6-3-2-4-7-14/h2-4,6-7,9,15H,5,8,10-13H2,1H3/b16-9+/t15-/m0/s1
InChIKeyRCHHRRCOECWSMG-WNLSXJKCSA-N
MW278.42 g/mol
LogP3.02
Rot. Bonds7

About (E)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine

(E)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine (PubChem CID 14974113) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is (E)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine.

Molecular Properties

Compound Name(E)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine
PubChem CID14974113
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name(E)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine
SMILESCOC[C@@H]1CCCN1/N=C/CSCc1ccccc1
InChIInChI=1S/C15H22N2OS/c1-18-12-15-8-5-10-17(15)16-9-11-19-13-14-6-3-2-4-7-14/h2-4,6-7,9,15H,5,8,10-13H2,1H3/b16-9+/t15-/m0/s1
InChIKeyRCHHRRCOECWSMG-WNLSXJKCSA-N
XLogP3.02
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine?
The IUPAC name of (E)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine (CID 14974113) is (E)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine.
What is the SMILES notation for (E)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine?
The canonical SMILES for (E)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine is COC[C@@H]1CCCN1/N=C/CSCc1ccccc1.
What is the InChIKey of (E)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine?
The InChIKey is RCHHRRCOECWSMG-WNLSXJKCSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-18-12-15-8-5-10-17(15)16-9-11-19-13-14-6-3-2-4-7-14/h2-4,6-7,9,15H,5,8,10-13H2,1H3/b16-9+/t15-/m0/s1.
What are the key properties of (E)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine?
(E)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine has a molecular weight of 278.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine is sourced from PubChem (CID 14974113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).