(NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide

C12H16BrNOS — CID 171666329

IUPAC(NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1cc(/C=N/[S@@](=O)C(C)(C)C)ccc1Br
InChIInChI=1S/C12H16BrNOS/c1-9-7-10(5-6-11(9)13)8-14-16(15)12(2,3)4/h5-8H,1-4H3/b14-8+/t16-/m0/s1
InChIKeyAUXRFRBNZJDZQC-SBNBMVPLSA-N
MW302.24 g/mol
LogP3.64
Rot. Bonds2

About (NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 171666329) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is (NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID171666329
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name(NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1cc(/C=N/[S@@](=O)C(C)(C)C)ccc1Br
InChIInChI=1S/C12H16BrNOS/c1-9-7-10(5-6-11(9)13)8-14-16(15)12(2,3)4/h5-8H,1-4H3/b14-8+/t16-/m0/s1
InChIKeyAUXRFRBNZJDZQC-SBNBMVPLSA-N
XLogP3.64
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[(4-bromo-3-chlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530704
(NE,R)-N-[(3-bromo-4-chlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 163337433
(R)-N-[(2-bromo-5-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530767
(NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide
CID 155662866
(NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 58374474
(R)-N-[(3,4-dichlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 67122775
(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
N-[(4-hydroxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 136614195
(R)-N-[(4-chloro-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 71033001
(R)-N-[(3-chloro-4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 98010149
(NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 71725992

Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide (CID 171666329) is (NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide is Cc1cc(/C=N/[S@@](=O)C(C)(C)C)ccc1Br.
What is the InChIKey of (NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is AUXRFRBNZJDZQC-SBNBMVPLSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-9-7-10(5-6-11(9)13)8-14-16(15)12(2,3)4/h5-8H,1-4H3/b14-8+/t16-/m0/s1.
What are the key properties of (NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 302.24 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171666329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).