(NE)-2-methyl-N-[(4-methylphenyl)methylidene]propane-2-sulfinamide

C12H17NOS — CID 87750992

IUPAC(NE)-2-methyl-N-[(4-methylphenyl)methylidene]propane-2-sulfinamide
SMILESCc1ccc(/C=N/S(=O)C(C)(C)C)cc1
InChIInChI=1S/C12H17NOS/c1-10-5-7-11(8-6-10)9-13-15(14)12(2,3)4/h5-9H,1-4H3/b13-9+
InChIKeyCIQHJZHMIYCJTP-UKTHLTGXSA-N
MW223.34 g/mol
LogP2.88
Rot. Bonds2

About (NE)-2-methyl-N-[(4-methylphenyl)methylidene]propane-2-sulfinamide

(NE)-2-methyl-N-[(4-methylphenyl)methylidene]propane-2-sulfinamide (PubChem CID 87750992) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is (NE)-2-methyl-N-[(4-methylphenyl)methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-2-methyl-N-[(4-methylphenyl)methylidene]propane-2-sulfinamide
PubChem CID87750992
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name(NE)-2-methyl-N-[(4-methylphenyl)methylidene]propane-2-sulfinamide
SMILESCc1ccc(/C=N/S(=O)C(C)(C)C)cc1
InChIInChI=1S/C12H17NOS/c1-10-5-7-11(8-6-10)9-13-15(14)12(2,3)4/h5-9H,1-4H3/b13-9+
InChIKeyCIQHJZHMIYCJTP-UKTHLTGXSA-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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Frequently Asked Questions

What is the IUPAC name of (NE)-2-methyl-N-[(4-methylphenyl)methylidene]propane-2-sulfinamide?
The IUPAC name of (NE)-2-methyl-N-[(4-methylphenyl)methylidene]propane-2-sulfinamide (CID 87750992) is (NE)-2-methyl-N-[(4-methylphenyl)methylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE)-2-methyl-N-[(4-methylphenyl)methylidene]propane-2-sulfinamide?
The canonical SMILES for (NE)-2-methyl-N-[(4-methylphenyl)methylidene]propane-2-sulfinamide is Cc1ccc(/C=N/S(=O)C(C)(C)C)cc1.
What is the InChIKey of (NE)-2-methyl-N-[(4-methylphenyl)methylidene]propane-2-sulfinamide?
The InChIKey is CIQHJZHMIYCJTP-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H17NOS/c1-10-5-7-11(8-6-10)9-13-15(14)12(2,3)4/h5-9H,1-4H3/b13-9+.
What are the key properties of (NE)-2-methyl-N-[(4-methylphenyl)methylidene]propane-2-sulfinamide?
(NE)-2-methyl-N-[(4-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)-2-methyl-N-[(4-methylphenyl)methylidene]propane-2-sulfinamide is sourced from PubChem (CID 87750992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).