(NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide

C12H17NOS — CID 155662866

IUPAC(NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide
SMILESCc1cccc(/C=N/[S@](=O)C(C)(C)C)c1
InChIInChI=1S/C12H17NOS/c1-10-6-5-7-11(8-10)9-13-15(14)12(2,3)4/h5-9H,1-4H3/b13-9+/t15-/m1/s1
InChIKeyMEWKFQITKKTGLO-BMQCOBNYSA-N
MW223.34 g/mol
LogP2.88
Rot. Bonds2

About (NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide (PubChem CID 155662866) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide
PubChem CID155662866
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name(NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide
SMILESCc1cccc(/C=N/[S@](=O)C(C)(C)C)c1
InChIInChI=1S/C12H17NOS/c1-10-6-5-7-11(8-10)9-13-15(14)12(2,3)4/h5-9H,1-4H3/b13-9+/t15-/m1/s1
InChIKeyMEWKFQITKKTGLO-BMQCOBNYSA-N
XLogP2.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.88
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

(NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide
CID 135367476
(NE,R)-N-[(3-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 176889509
(NE,R)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87105645
(R)-2-methyl-N-[[3-(4-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide
CID 135366756
(NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 139428074
(NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171666329
(NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87750973
(R)-N-[(3,4-dichlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 67122775
(R)-N-[[3-(5-chlorothiophen-2-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 135366544
(NE,S)-N-[(4-chloro-3,5-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 58374474
N-[(4-hydroxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 136614195
(R)-N-[(3-chloro-4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 98010149

Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide (CID 155662866) is (NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide is Cc1cccc(/C=N/[S@](=O)C(C)(C)C)c1.
What is the InChIKey of (NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide?
The InChIKey is MEWKFQITKKTGLO-BMQCOBNYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-10-6-5-7-11(8-10)9-13-15(14)12(2,3)4/h5-9H,1-4H3/b13-9+/t15-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide has a molecular weight of 223.34 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide is sourced from PubChem (CID 155662866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).