(R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide

C14H20N2O3S — CID 86661857

IUPAC(R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide
SMILESCCCC(=N[S@](=O)C(C)(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3S/c1-5-7-13(15-20(19)14(2,3)4)11-8-6-9-12(10-11)16(17)18/h6,8-10H,5,7H2,1-4H3/t20-/m1/s1
InChIKeyVIJAWDFEHPKKJP-HXUWFJFHSA-N
MW296.39 g/mol
LogP3.65
Rot. Bonds5

About (R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide

(R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide (PubChem CID 86661857) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide
PubChem CID86661857
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide
SMILESCCCC(=N[S@](=O)C(C)(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3S/c1-5-7-13(15-20(19)14(2,3)4)11-8-6-9-12(10-11)16(17)18/h6,8-10H,5,7H2,1-4H3/t20-/m1/s1
InChIKeyVIJAWDFEHPKKJP-HXUWFJFHSA-N
XLogP3.65
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine
CID 172928678
[(Z)-1-(3-nitrophenyl)butylideneamino]urea
CID 9017207
N-[(Z)-1-(3-nitrophenyl)butylideneamino]benzamide
CID 9058741
1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea
CID 9071443
1-nitro-3-[(4Z,6Z)-7-(3-nitrophenyl)-5,6-dipropyldeca-4,6-dien-4-yl]benzene
CID 11648366
(R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide
CID 123291135
(R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide
CID 130227352
1-(3-nitrophenyl)hexan-1-one
CID 12026868
N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide
CID 3943265
CID 174796132
CID 174796132
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
methyl N-[1-(3-nitrophenyl)propylideneamino]carbamate
CID 91942410

Frequently Asked Questions

What is the IUPAC name of (R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide?
The IUPAC name of (R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide (CID 86661857) is (R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide.
What is the SMILES notation for (R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide?
The canonical SMILES for (R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide is CCCC(=N[S@](=O)C(C)(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide?
The InChIKey is VIJAWDFEHPKKJP-HXUWFJFHSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-5-7-13(15-20(19)14(2,3)4)11-8-6-9-12(10-11)16(17)18/h6,8-10H,5,7H2,1-4H3/t20-/m1/s1.
What are the key properties of (R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide?
(R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide has a molecular weight of 296.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide is sourced from PubChem (CID 86661857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).