(E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine

C16H23NOS2 — CID 10357995

IUPAC(E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine
SMILESCC/C(CCC1(C)SCCS1)=N\OCc1ccccc1
InChIInChI=1S/C16H23NOS2/c1-3-15(9-10-16(2)19-11-12-20-16)17-18-13-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3/b17-15+
InChIKeyIJJMVCAUOVVLSR-BMRADRMJSA-N
MW309.50 g/mol
LogP4.95
Rot. Bonds7

About (E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine

(E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine (PubChem CID 10357995) has the molecular formula C16H23NOS2 and a molecular weight of 309.50 g/mol. Its IUPAC name is (E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine.

Molecular Properties

Compound Name(E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine
PubChem CID10357995
Molecular FormulaC16H23NOS2
Molecular Weight309.50 g/mol
Exact Mass309.12
IUPAC Name(E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine
SMILESCC/C(CCC1(C)SCCS1)=N\OCc1ccccc1
InChIInChI=1S/C16H23NOS2/c1-3-15(9-10-16(2)19-11-12-20-16)17-18-13-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3/b17-15+
InChIKeyIJJMVCAUOVVLSR-BMRADRMJSA-N
XLogP4.95
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-phenylmethoxyiminohexanenitrile
CID 140887374
(Z)-2-methyl-N-phenylmethoxypentan-3-imine
CID 155206279
1,5-diphenyl-1-N,3-N,5-N-tris(phenylmethoxy)pentane-1,3,5-triimine
CID 87328446
(E)-1-cyclopropyl-N-phenylmethoxyethanimine
CID 163358834
6-phenylmethoxyiminodecanenitrile
CID 140887606
ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate
CID 59166619
methyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate
CID 135478845
methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate
CID 10868261
N'-[(4-methylphenyl)methoxy]-2-phenylethanimidamide
CID 60548435
(E)-3-methyl-N-phenylmethoxybutan-2-imine
CID 89386199
methyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate
CID 15505129
1-phenyl-1-N,3-N-bis(phenylmethoxy)butane-1,3-diimine
CID 87328837

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine?
The IUPAC name of (E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine (CID 10357995) is (E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine.
What is the SMILES notation for (E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine?
The canonical SMILES for (E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine is CC/C(CCC1(C)SCCS1)=N\OCc1ccccc1.
What is the InChIKey of (E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine?
The InChIKey is IJJMVCAUOVVLSR-BMRADRMJSA-N. The full InChI is InChI=1S/C16H23NOS2/c1-3-15(9-10-16(2)19-11-12-20-16)17-18-13-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3/b17-15+.
What are the key properties of (E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine?
(E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine has a molecular weight of 309.50 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine is sourced from PubChem (CID 10357995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).