N-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide

C13H19NO3S — CID 139638530

IUPACN-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide
SMILESCCS(=O)Nc1ccc(OC(C)(C)C2CO2)cc1
InChIInChI=1S/C13H19NO3S/c1-4-18(15)14-10-5-7-11(8-6-10)17-13(2,3)12-9-16-12/h5-8,12,14H,4,9H2,1-3H3
InChIKeyPKAYBRYIGDZXAA-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.34
Rot. Bonds6

About N-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide

N-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide (PubChem CID 139638530) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide.

Molecular Properties

Compound NameN-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide
PubChem CID139638530
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide
SMILESCCS(=O)Nc1ccc(OC(C)(C)C2CO2)cc1
InChIInChI=1S/C13H19NO3S/c1-4-18(15)14-10-5-7-11(8-6-10)17-13(2,3)12-9-16-12/h5-8,12,14H,4,9H2,1-3H3
InChIKeyPKAYBRYIGDZXAA-UHFFFAOYSA-N
XLogP2.34
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate
CID 139638572
propyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinate
CID 139638700
N-cyclohexyl-4-[2-(oxiran-2-yl)propan-2-yloxy]benzenesulfinamide
CID 139639195
pentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate
CID 139638554
N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide
CID 139638761
N-[4-(2-methylbut-3-en-2-yloxy)phenyl]cyclohexanesulfinamide
CID 139638959
N-(3-amino-4-bromophenyl)ethanesulfinamide
CID 130892447
3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol
CID 139639259
N-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]acetamide
CID 737230
(2S)-2-[2-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxirane
CID 123212329
2-(2-methyl-1-phenoxybutan-2-yl)oxirane
CID 141209391
1-pentoxy-4-(sulfinoamino)benzene
CID 69101346

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide?
The IUPAC name of N-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide (CID 139638530) is N-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide.
What is the SMILES notation for N-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide?
The canonical SMILES for N-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide is CCS(=O)Nc1ccc(OC(C)(C)C2CO2)cc1.
What is the InChIKey of N-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide?
The InChIKey is PKAYBRYIGDZXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-18(15)14-10-5-7-11(8-6-10)17-13(2,3)12-9-16-12/h5-8,12,14H,4,9H2,1-3H3.
What are the key properties of N-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide?
N-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide has a molecular weight of 269.37 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide is sourced from PubChem (CID 139638530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).