N-(4-methoxyphenyl)-5-(phenoxymethyl)-1,3-oxathiolan-2-imine

C17H17NO3S — CID 122379603

IUPACN-(4-methoxyphenyl)-5-(phenoxymethyl)-1,3-oxathiolan-2-imine
SMILESCOc1ccc(/N=C2/OC(COc3ccccc3)CS2)cc1
InChIInChI=1S/C17H17NO3S/c1-19-14-9-7-13(8-10-14)18-17-21-16(12-22-17)11-20-15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3/b18-17-
InChIKeyUNQZABBWSYIPGR-ZCXUNETKSA-N
MW315.39 g/mol
LogP3.89
Rot. Bonds5

About N-(4-methoxyphenyl)-5-(phenoxymethyl)-1,3-oxathiolan-2-imine

N-(4-methoxyphenyl)-5-(phenoxymethyl)-1,3-oxathiolan-2-imine (PubChem CID 122379603) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-(phenoxymethyl)-1,3-oxathiolan-2-imine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-(phenoxymethyl)-1,3-oxathiolan-2-imine
PubChem CID122379603
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC NameN-(4-methoxyphenyl)-5-(phenoxymethyl)-1,3-oxathiolan-2-imine
SMILESCOc1ccc(/N=C2/OC(COc3ccccc3)CS2)cc1
InChIInChI=1S/C17H17NO3S/c1-19-14-9-7-13(8-10-14)18-17-21-16(12-22-17)11-20-15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3/b18-17-
InChIKeyUNQZABBWSYIPGR-ZCXUNETKSA-N
XLogP3.89
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane
CID 157404287
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
2-tert-butyl-5-(phenoxymethyl)-1,3-oxathiolane
CID 101387768
[4-[10-(4-methoxyphenoxy)decoxy]phenyl]-phenyldiazene
CID 71420351
(5R)-5-(phenoxymethyl)-N,3-diphenyl-1,3-oxazolidin-2-imine
CID 910881
5,8-dimethoxy-3-(phenoxymethyl)-3,4-dihydro-1H-isochromene
CID 18932645
5-[[4-[[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-oxathiolane-2-thione
CID 102245781
bis[4-(oxiran-2-ylmethoxy)phenyl]diazene
CID 4055525
ethene;2-(phenoxymethyl)oxirane
CID 135283522
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
CID 162167972
2-(chloromethyl)oxirane;4-methoxyphenol;2-[(4-methoxyphenoxy)methyl]oxirane
CID 157284008

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-(phenoxymethyl)-1,3-oxathiolan-2-imine?
The IUPAC name of N-(4-methoxyphenyl)-5-(phenoxymethyl)-1,3-oxathiolan-2-imine (CID 122379603) is N-(4-methoxyphenyl)-5-(phenoxymethyl)-1,3-oxathiolan-2-imine.
What is the SMILES notation for N-(4-methoxyphenyl)-5-(phenoxymethyl)-1,3-oxathiolan-2-imine?
The canonical SMILES for N-(4-methoxyphenyl)-5-(phenoxymethyl)-1,3-oxathiolan-2-imine is COc1ccc(/N=C2/OC(COc3ccccc3)CS2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-(phenoxymethyl)-1,3-oxathiolan-2-imine?
The InChIKey is UNQZABBWSYIPGR-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-19-14-9-7-13(8-10-14)18-17-21-16(12-22-17)11-20-15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3/b18-17-.
What are the key properties of N-(4-methoxyphenyl)-5-(phenoxymethyl)-1,3-oxathiolan-2-imine?
N-(4-methoxyphenyl)-5-(phenoxymethyl)-1,3-oxathiolan-2-imine has a molecular weight of 315.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-(phenoxymethyl)-1,3-oxathiolan-2-imine is sourced from PubChem (CID 122379603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).