2-[2-[2-(4-methylphenoxy)ethoxy]ethoxymethyl]-1-sulfidoazirine

C14H18NO3S- — CID 168975965

IUPAC2-[2-[2-(4-methylphenoxy)ethoxy]ethoxymethyl]-1-sulfidoazirine
SMILESCc1ccc(OCCOCCOCC2=CN2[S-])cc1
InChIInChI=1S/C14H18NO3S/c1-12-2-4-14(5-3-12)18-9-8-16-6-7-17-11-13-10-15(13)19/h2-5,10H,6-9,11H2,1H3/q-1
InChIKeyMYPAGMNJFWADRS-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.03
Rot. Bonds9

About 2-[2-[2-(4-methylphenoxy)ethoxy]ethoxymethyl]-1-sulfidoazirine

2-[2-[2-(4-methylphenoxy)ethoxy]ethoxymethyl]-1-sulfidoazirine (PubChem CID 168975965) has the molecular formula C14H18NO3S- and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[2-[2-(4-methylphenoxy)ethoxy]ethoxymethyl]-1-sulfidoazirine.

Molecular Properties

Compound Name2-[2-[2-(4-methylphenoxy)ethoxy]ethoxymethyl]-1-sulfidoazirine
PubChem CID168975965
Molecular FormulaC14H18NO3S-
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC Name2-[2-[2-(4-methylphenoxy)ethoxy]ethoxymethyl]-1-sulfidoazirine
SMILESCc1ccc(OCCOCCOCC2=CN2[S-])cc1
InChIInChI=1S/C14H18NO3S/c1-12-2-4-14(5-3-12)18-9-8-16-6-7-17-11-13-10-15(13)19/h2-5,10H,6-9,11H2,1H3/q-1
InChIKeyMYPAGMNJFWADRS-UHFFFAOYSA-N
XLogP2.03
TPSA30.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704
1-methyl-4-[2-(2-propoxyethoxy)ethoxy]benzene
CID 58462382
1-methyl-4-[2-[4-[2-[2-[4-[2-(4-methylphenyl)ethyl]phenoxy]ethoxy]ethoxy]phenyl]ethyl]benzene
CID 139518655
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 71104188
1-methoxy-4-[2-(4-methylphenoxy)ethoxy]benzene
CID 2284217
methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene)
CID 161180549
1-[2-(2-methoxyethoxy)ethoxy]-3-[2-(4-methylphenoxy)ethoxy]benzene
CID 134579491
1,4-difluoro-2-[2-(4-methylphenoxy)ethoxymethyl]benzene
CID 58376810
3-methoxy-N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]propan-1-amine
CID 2869969
3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethyl]-1,2-oxazole
CID 134579533

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methylphenoxy)ethoxy]ethoxymethyl]-1-sulfidoazirine?
The IUPAC name of 2-[2-[2-(4-methylphenoxy)ethoxy]ethoxymethyl]-1-sulfidoazirine (CID 168975965) is 2-[2-[2-(4-methylphenoxy)ethoxy]ethoxymethyl]-1-sulfidoazirine.
What is the SMILES notation for 2-[2-[2-(4-methylphenoxy)ethoxy]ethoxymethyl]-1-sulfidoazirine?
The canonical SMILES for 2-[2-[2-(4-methylphenoxy)ethoxy]ethoxymethyl]-1-sulfidoazirine is Cc1ccc(OCCOCCOCC2=CN2[S-])cc1.
What is the InChIKey of 2-[2-[2-(4-methylphenoxy)ethoxy]ethoxymethyl]-1-sulfidoazirine?
The InChIKey is MYPAGMNJFWADRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO3S/c1-12-2-4-14(5-3-12)18-9-8-16-6-7-17-11-13-10-15(13)19/h2-5,10H,6-9,11H2,1H3/q-1.
What are the key properties of 2-[2-[2-(4-methylphenoxy)ethoxy]ethoxymethyl]-1-sulfidoazirine?
2-[2-[2-(4-methylphenoxy)ethoxy]ethoxymethyl]-1-sulfidoazirine has a molecular weight of 280.37 g/mol, XLogP of 2.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methylphenoxy)ethoxy]ethoxymethyl]-1-sulfidoazirine is sourced from PubChem (CID 168975965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).