(NE)-N-[(3-bromo-1-benzothiophen-2-yl)methylidene]-2-methylpropane-2-sulfinamide

C13H14BrNOS2 — CID 177391574

IUPAC(NE)-N-[(3-bromo-1-benzothiophen-2-yl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/c1sc2ccccc2c1Br
InChIInChI=1S/C13H14BrNOS2/c1-13(2,3)18(16)15-8-11-12(14)9-6-4-5-7-10(9)17-11/h4-8H,1-3H3/b15-8+
InChIKeyZAZZAGGPABAZQE-OVCLIPMQSA-N
MW344.30 g/mol
LogP4.54
Rot. Bonds2

About (NE)-N-[(3-bromo-1-benzothiophen-2-yl)methylidene]-2-methylpropane-2-sulfinamide

(NE)-N-[(3-bromo-1-benzothiophen-2-yl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 177391574) has the molecular formula C13H14BrNOS2 and a molecular weight of 344.30 g/mol. Its IUPAC name is (NE)-N-[(3-bromo-1-benzothiophen-2-yl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-N-[(3-bromo-1-benzothiophen-2-yl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID177391574
Molecular FormulaC13H14BrNOS2
Molecular Weight344.30 g/mol
Exact Mass342.97
IUPAC Name(NE)-N-[(3-bromo-1-benzothiophen-2-yl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/c1sc2ccccc2c1Br
InChIInChI=1S/C13H14BrNOS2/c1-13(2,3)18(16)15-8-11-12(14)9-6-4-5-7-10(9)17-11/h4-8H,1-3H3/b15-8+
InChIKeyZAZZAGGPABAZQE-OVCLIPMQSA-N
XLogP4.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[(1-bromonaphthalen-2-yl)methylidene]-2-methylpropane-2-sulfinamide
CID 87427277
3-bromo-2-[(E)-2-bromoethenyl]-1-benzothiophene
CID 13119341
(NE,R)-N-[[6-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]dibenzofuran-4-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 11122880
(NE,R)-N-[(2-bromo-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 168987790
(R)-2-methyl-N-[(5-pyridin-2-ylthiophen-2-yl)methylidene]propane-2-sulfinamide
CID 123911781
N-[(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 102282577
(NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide
CID 155662866
(NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171666329
(NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
CID 163337448
(S)-N-[(5-bromo-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530715
(NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87750973
(R)-N-[(4-bromo-3-chlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530704

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3-bromo-1-benzothiophen-2-yl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE)-N-[(3-bromo-1-benzothiophen-2-yl)methylidene]-2-methylpropane-2-sulfinamide (CID 177391574) is (NE)-N-[(3-bromo-1-benzothiophen-2-yl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE)-N-[(3-bromo-1-benzothiophen-2-yl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE)-N-[(3-bromo-1-benzothiophen-2-yl)methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)/N=C/c1sc2ccccc2c1Br.
What is the InChIKey of (NE)-N-[(3-bromo-1-benzothiophen-2-yl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is ZAZZAGGPABAZQE-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H14BrNOS2/c1-13(2,3)18(16)15-8-11-12(14)9-6-4-5-7-10(9)17-11/h4-8H,1-3H3/b15-8+.
What are the key properties of (NE)-N-[(3-bromo-1-benzothiophen-2-yl)methylidene]-2-methylpropane-2-sulfinamide?
(NE)-N-[(3-bromo-1-benzothiophen-2-yl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 344.30 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3-bromo-1-benzothiophen-2-yl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 177391574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).