[4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane

C16H23NO3S — CID 166663409

IUPAC[4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(C2CC2)cc1COC1CCCCO1
InChIInChI=1S/C16H23NO3S/c1-21(17,18)15-8-7-13(12-5-6-12)10-14(15)11-20-16-4-2-3-9-19-16/h7-8,10,12,16-17H,2-6,9,11H2,1H3
InChIKeyKQUGSHWHLXFWBC-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.64
Rot. Bonds5

About [4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane

[4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 166663409) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is [4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane
PubChem CID166663409
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name[4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(C2CC2)cc1COC1CCCCO1
InChIInChI=1S/C16H23NO3S/c1-21(17,18)15-8-7-13(12-5-6-12)10-14(15)11-20-16-4-2-3-9-19-16/h7-8,10,12,16-17H,2-6,9,11H2,1H3
InChIKeyKQUGSHWHLXFWBC-UHFFFAOYSA-N
XLogP3.64
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-2-ethylphenyl)methoxy]oxane
CID 86762394
4-methyl-2-(oxan-2-yloxymethyl)benzenethiol
CID 19776911
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131
2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile
CID 135068109
2-[(2-methylsulfanylphenyl)methoxy]oxane
CID 156806048
dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
CID 102158600
2-[(2-fluoro-5-nitrophenyl)methoxy]oxane
CID 22179631
N-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 170600981
2-(naphthalen-1-ylmethoxy)oxane
CID 15471078
2-[(2-bromothiophen-3-yl)methoxy]oxane
CID 20815950
tert-butyl-[[4-ethyl-5-(oxan-2-yloxymethyl)thiophen-2-yl]methoxy]-dimethylsilane
CID 170986126
2-[4-(oxan-2-yloxymethyl)phenoxy]oxane
CID 101362561

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane (CID 166663409) is [4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1ccc(C2CC2)cc1COC1CCCCO1.
What is the InChIKey of [4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is KQUGSHWHLXFWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-21(17,18)15-8-7-13(12-5-6-12)10-14(15)11-20-16-4-2-3-9-19-16/h7-8,10,12,16-17H,2-6,9,11H2,1H3.
What are the key properties of [4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane?
[4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 309.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 166663409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).