acetamide;benzyl N-[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]carbamate;3-methylsulfinyloxetane

C18H28N2O7S2 — CID 157481756

IUPACacetamide;benzyl N-[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]carbamate;3-methylsulfinyloxetane
SMILESCC(N)=O.CS(=O)(=NC(=O)OCc1ccccc1)C1COC1.CS(=O)C1COC1
InChIInChI=1S/C12H15NO4S.C4H8O2S.C2H5NO/c1-18(15,11-8-16-9-11)13-12(14)17-7-10-5-3-2-4-6-10;1-7(5)4-2-6-3-4;1-2(3)4/h2-6,11H,7-9H2,1H3;4H,2-3H2,1H3;1H3,(H2,3,4)
InChIKeyBWFXHJOXOYYAEB-UHFFFAOYSA-N
MW448.56 g/mol
LogP1.08
Rot. Bonds4

About acetamide;benzyl N-[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]carbamate;3-methylsulfinyloxetane

acetamide;benzyl N-[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]carbamate;3-methylsulfinyloxetane (PubChem CID 157481756) has the molecular formula C18H28N2O7S2 and a molecular weight of 448.56 g/mol. Its IUPAC name is acetamide;benzyl N-[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]carbamate;3-methylsulfinyloxetane.

Molecular Properties

Compound Nameacetamide;benzyl N-[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]carbamate;3-methylsulfinyloxetane
PubChem CID157481756
Molecular FormulaC18H28N2O7S2
Molecular Weight448.56 g/mol
Exact Mass448.13
IUPAC Nameacetamide;benzyl N-[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]carbamate;3-methylsulfinyloxetane
SMILESCC(N)=O.CS(=O)(=NC(=O)OCc1ccccc1)C1COC1.CS(=O)C1COC1
InChIInChI=1S/C12H15NO4S.C4H8O2S.C2H5NO/c1-18(15,11-8-16-9-11)13-12(14)17-7-10-5-3-2-4-6-10;1-7(5)4-2-6-3-4;1-2(3)4/h2-6,11H,7-9H2,1H3;4H,2-3H2,1H3;1H3,(H2,3,4)
InChIKeyBWFXHJOXOYYAEB-UHFFFAOYSA-N
XLogP1.08
TPSA134.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 14630870
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methyl (2S)-2-[(7R)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate;methyl (2S)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate
CID 162106511
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CID 59779045

Frequently Asked Questions

What is the IUPAC name of acetamide;benzyl N-[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]carbamate;3-methylsulfinyloxetane?
The IUPAC name of acetamide;benzyl N-[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]carbamate;3-methylsulfinyloxetane (CID 157481756) is acetamide;benzyl N-[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]carbamate;3-methylsulfinyloxetane.
What is the SMILES notation for acetamide;benzyl N-[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]carbamate;3-methylsulfinyloxetane?
The canonical SMILES for acetamide;benzyl N-[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]carbamate;3-methylsulfinyloxetane is CC(N)=O.CS(=O)(=NC(=O)OCc1ccccc1)C1COC1.CS(=O)C1COC1.
What is the InChIKey of acetamide;benzyl N-[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]carbamate;3-methylsulfinyloxetane?
The InChIKey is BWFXHJOXOYYAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S.C4H8O2S.C2H5NO/c1-18(15,11-8-16-9-11)13-12(14)17-7-10-5-3-2-4-6-10;1-7(5)4-2-6-3-4;1-2(3)4/h2-6,11H,7-9H2,1H3;4H,2-3H2,1H3;1H3,(H2,3,4).
What are the key properties of acetamide;benzyl N-[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]carbamate;3-methylsulfinyloxetane?
acetamide;benzyl N-[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]carbamate;3-methylsulfinyloxetane has a molecular weight of 448.56 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;benzyl N-[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]carbamate;3-methylsulfinyloxetane is sourced from PubChem (CID 157481756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).