dimethylsulfanium;ethyl 2-bromoacetate

C6H14BrO2S+ — CID 22119103

IUPACdimethylsulfanium;ethyl 2-bromoacetate
SMILESCCOC(=O)CBr.C[SH+]C
InChIInChI=1S/C4H7BrO2.C2H6S/c1-2-7-4(6)3-5;1-3-2/h2-3H2,1H3;1-2H3/p+1
InChIKeyNPGNHCUIKVYZLX-UHFFFAOYSA-O
MW230.15 g/mol
LogP1.01
Rot. Bonds2

About dimethylsulfanium;ethyl 2-bromoacetate

dimethylsulfanium;ethyl 2-bromoacetate (PubChem CID 22119103) has the molecular formula C6H14BrO2S+ and a molecular weight of 230.15 g/mol. Its IUPAC name is dimethylsulfanium;ethyl 2-bromoacetate.

Molecular Properties

Compound Namedimethylsulfanium;ethyl 2-bromoacetate
PubChem CID22119103
Molecular FormulaC6H14BrO2S+
Molecular Weight230.15 g/mol
Exact Mass228.99
IUPAC Namedimethylsulfanium;ethyl 2-bromoacetate
SMILESCCOC(=O)CBr.C[SH+]C
InChIInChI=1S/C4H7BrO2.C2H6S/c1-2-7-4(6)3-5;1-3-2/h2-3H2,1H3;1-2H3/p+1
InChIKeyNPGNHCUIKVYZLX-UHFFFAOYSA-O
XLogP1.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.15
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze dimethylsulfanium;ethyl 2-bromoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl propanedioate;ethane
CID 123991095
ethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate
CID 88617504
ethyl 2-bromosulfanylacetate
CID 12575404
alumane;ethyl propanoate
CID 174257559
ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate
CID 58875079
ethyl propanoate;methane
CID 161360642
diethyl propanedioate;titanium
CID 174779178
ethyl 2-aminoacetate
CID 45039361
CID 135037216
CID 135037216
ethyl 3-bromo-3-oxopropanoate
CID 19802399
calcium;ethyl propanoate;hydride
CID 173132885
ethyl (1,2-13C2)butanoate
CID 157463359

Frequently Asked Questions

What is the IUPAC name of dimethylsulfanium;ethyl 2-bromoacetate?
The IUPAC name of dimethylsulfanium;ethyl 2-bromoacetate (CID 22119103) is dimethylsulfanium;ethyl 2-bromoacetate.
What is the SMILES notation for dimethylsulfanium;ethyl 2-bromoacetate?
The canonical SMILES for dimethylsulfanium;ethyl 2-bromoacetate is CCOC(=O)CBr.C[SH+]C.
What is the InChIKey of dimethylsulfanium;ethyl 2-bromoacetate?
The InChIKey is NPGNHCUIKVYZLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H7BrO2.C2H6S/c1-2-7-4(6)3-5;1-3-2/h2-3H2,1H3;1-2H3/p+1.
What are the key properties of dimethylsulfanium;ethyl 2-bromoacetate?
dimethylsulfanium;ethyl 2-bromoacetate has a molecular weight of 230.15 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylsulfanium;ethyl 2-bromoacetate is sourced from PubChem (CID 22119103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).