(2-anilino-2-oxoethyl)-dimethylsulfanium bromide

C10H14BrNOS — CID 118713929

IUPAC(2-anilino-2-oxoethyl)-dimethylsulfanium bromide
SMILESC[S+](C)CC(=O)Nc1ccccc1.[Br-]
InChIInChI=1S/C10H13NOS.BrH/c1-13(2)8-10(12)11-9-6-4-3-5-7-9;/h3-7H,8H2,1-2H3;1H
InChIKeyLISIAFLDHKPPHG-UHFFFAOYSA-N
MW276.20 g/mol
LogP-1.49
Rot. Bonds3

About (2-anilino-2-oxoethyl)-dimethylsulfanium bromide

(2-anilino-2-oxoethyl)-dimethylsulfanium bromide (PubChem CID 118713929) has the molecular formula C10H14BrNOS and a molecular weight of 276.20 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl)-dimethylsulfanium bromide.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl)-dimethylsulfanium bromide
PubChem CID118713929
Molecular FormulaC10H14BrNOS
Molecular Weight276.20 g/mol
Exact Mass275.00
IUPAC Name(2-anilino-2-oxoethyl)-dimethylsulfanium bromide
SMILESC[S+](C)CC(=O)Nc1ccccc1.[Br-]
InChIInChI=1S/C10H13NOS.BrH/c1-13(2)8-10(12)11-9-6-4-3-5-7-9;/h3-7H,8H2,1-2H3;1H
InChIKeyLISIAFLDHKPPHG-UHFFFAOYSA-N
XLogP-1.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl)-dimethylsulfanium bromide?
The IUPAC name of (2-anilino-2-oxoethyl)-dimethylsulfanium bromide (CID 118713929) is (2-anilino-2-oxoethyl)-dimethylsulfanium bromide.
What is the SMILES notation for (2-anilino-2-oxoethyl)-dimethylsulfanium bromide?
The canonical SMILES for (2-anilino-2-oxoethyl)-dimethylsulfanium bromide is C[S+](C)CC(=O)Nc1ccccc1.[Br-].
What is the InChIKey of (2-anilino-2-oxoethyl)-dimethylsulfanium bromide?
The InChIKey is LISIAFLDHKPPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS.BrH/c1-13(2)8-10(12)11-9-6-4-3-5-7-9;/h3-7H,8H2,1-2H3;1H.
What are the key properties of (2-anilino-2-oxoethyl)-dimethylsulfanium bromide?
(2-anilino-2-oxoethyl)-dimethylsulfanium bromide has a molecular weight of 276.20 g/mol, XLogP of -1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl)-dimethylsulfanium bromide is sourced from PubChem (CID 118713929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).