2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile

C16H21NO3S — CID 135068109

IUPAC2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile
SMILESCS(C)(=O)=C(C#N)c1ccccc1COC1CCCCO1
InChIInChI=1S/C16H21NO3S/c1-21(2,18)15(11-17)14-8-4-3-7-13(14)12-20-16-9-5-6-10-19-16/h3-4,7-8,16H,5-6,9-10,12H2,1-2H3
InChIKeyCEFIKONKQGBYRA-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.32
Rot. Bonds4

About 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile

2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile (PubChem CID 135068109) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile
PubChem CID135068109
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile
SMILESCS(C)(=O)=C(C#N)c1ccccc1COC1CCCCO1
InChIInChI=1S/C16H21NO3S/c1-21(2,18)15(11-17)14-8-4-3-7-13(14)12-20-16-9-5-6-10-19-16/h3-4,7-8,16H,5-6,9-10,12H2,1-2H3
InChIKeyCEFIKONKQGBYRA-UHFFFAOYSA-N
XLogP2.32
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-(oxan-2-yloxymethyl)benzenecarboximidamide
CID 131748739
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131
2-[(2-methylsulfanylphenyl)methoxy]oxane
CID 156806048
dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
CID 102158600
2-(naphthalen-1-ylmethoxy)oxane
CID 15471078
[2-(oxan-2-yloxymethyl)phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 139900857
[4-fluoro-3-(trifluoromethyl)phenyl]-[2-(oxan-2-yloxymethyl)phenyl]methanone
CID 101154322
3-(oxan-2-yloxymethyl)thiophene-2-carbonitrile
CID 148635999
2-[[2-[3-[3-[2-(oxan-2-yloxymethyl)phenyl]prop-2-ynoxy]prop-1-ynyl]phenyl]methoxy]oxane
CID 71520522
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
CID 146792534
2-[(2,3-dimethoxyphenyl)methoxy]oxane
CID 11265241
[4-cyclopropyl-2-(oxan-2-yloxymethyl)phenyl]-imino-methyl-oxo-λ6-sulfane
CID 166663409

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile?
The IUPAC name of 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile (CID 135068109) is 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile is CS(C)(=O)=C(C#N)c1ccccc1COC1CCCCO1.
What is the InChIKey of 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile?
The InChIKey is CEFIKONKQGBYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-21(2,18)15(11-17)14-8-4-3-7-13(14)12-20-16-9-5-6-10-19-16/h3-4,7-8,16H,5-6,9-10,12H2,1-2H3.
What are the key properties of 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile?
2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile has a molecular weight of 307.42 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-[2-(oxan-2-yloxymethyl)phenyl]acetonitrile is sourced from PubChem (CID 135068109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).