(NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide

C11H21NO3S — CID 121006550

IUPAC(NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/CCC1OCCCO1
InChIInChI=1S/C11H21NO3S/c1-11(2,3)16(13)12-7-4-6-10-14-8-5-9-15-10/h7,10H,4-6,8-9H2,1-3H3/b12-7+/t16-/m1/s1
InChIKeyMLCQVHIINFPDBW-NYUWMOHMSA-N
MW247.36 g/mol
LogP2.06
Rot. Bonds4

About (NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide (PubChem CID 121006550) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is (NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide
PubChem CID121006550
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name(NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/CCC1OCCCO1
InChIInChI=1S/C11H21NO3S/c1-11(2,3)16(13)12-7-4-6-10-14-8-5-9-15-10/h7,10H,4-6,8-9H2,1-3H3/b12-7+/t16-/m1/s1
InChIKeyMLCQVHIINFPDBW-NYUWMOHMSA-N
XLogP2.06
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide (CID 121006550) is (NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C/CCC1OCCCO1.
What is the InChIKey of (NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is MLCQVHIINFPDBW-NYUWMOHMSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-11(2,3)16(13)12-7-4-6-10-14-8-5-9-15-10/h7,10H,4-6,8-9H2,1-3H3/b12-7+/t16-/m1/s1.
What are the key properties of (NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 247.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 121006550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).