(NE,S)-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2-methylpropane-2-sulfinamide

C12H21NO3S — CID 134955880

IUPAC(NE,S)-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESC=C[C@H]1OC(C)(C)O[C@H]1/C=N/[S@@](=O)C(C)(C)C
InChIInChI=1S/C12H21NO3S/c1-7-9-10(16-12(5,6)15-9)8-13-17(14)11(2,3)4/h7-10H,1H2,2-6H3/b13-8+/t9-,10+,17+/m1/s1
InChIKeyZVJMSYBFFFZPRJ-YXYRQGOBSA-N
MW259.37 g/mol
LogP2.23
Rot. Bonds3

About (NE,S)-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 134955880) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is (NE,S)-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID134955880
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name(NE,S)-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESC=C[C@H]1OC(C)(C)O[C@H]1/C=N/[S@@](=O)C(C)(C)C
InChIInChI=1S/C12H21NO3S/c1-7-9-10(16-12(5,6)15-9)8-13-17(14)11(2,3)4/h7-10H,1H2,2-6H3/b13-8+/t9-,10+,17+/m1/s1
InChIKeyZVJMSYBFFFZPRJ-YXYRQGOBSA-N
XLogP2.23
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2-methylpropane-2-sulfinamide (CID 134955880) is (NE,S)-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2-methylpropane-2-sulfinamide is C=C[C@H]1OC(C)(C)O[C@H]1/C=N/[S@@](=O)C(C)(C)C.
What is the InChIKey of (NE,S)-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is ZVJMSYBFFFZPRJ-YXYRQGOBSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-7-9-10(16-12(5,6)15-9)8-13-17(14)11(2,3)4/h7-10H,1H2,2-6H3/b13-8+/t9-,10+,17+/m1/s1.
What are the key properties of (NE,S)-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 259.37 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 134955880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).