2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanal

C12H17NOS — CID 144523249

IUPAC2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanal
SMILESCc1ccccc1SN(C)C(C)(C)C=O
InChIInChI=1S/C12H17NOS/c1-10-7-5-6-8-11(10)15-13(4)12(2,3)9-14/h5-9H,1-4H3
InChIKeyWKNREJMCNFROKG-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.91
Rot. Bonds4

About 2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanal

2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanal (PubChem CID 144523249) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanal.

Molecular Properties

Compound Name2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanal
PubChem CID144523249
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanal
SMILESCc1ccccc1SN(C)C(C)(C)C=O
InChIInChI=1S/C12H17NOS/c1-10-7-5-6-8-11(10)15-13(4)12(2,3)9-14/h5-9H,1-4H3
InChIKeyWKNREJMCNFROKG-UHFFFAOYSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanal?
The IUPAC name of 2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanal (CID 144523249) is 2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanal.
What is the SMILES notation for 2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanal?
The canonical SMILES for 2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanal is Cc1ccccc1SN(C)C(C)(C)C=O.
What is the InChIKey of 2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanal?
The InChIKey is WKNREJMCNFROKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-10-7-5-6-8-11(10)15-13(4)12(2,3)9-14/h5-9H,1-4H3.
What are the key properties of 2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanal?
2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanal has a molecular weight of 223.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-(2-methylphenyl)sulfanylamino]propanal is sourced from PubChem (CID 144523249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).