ethyl 3-[[3-(bromomethyl)phenyl]sulfanyl-methylamino]-2,2-dimethylpropanoate

C15H22BrNO2S — CID 137487764

IUPACethyl 3-[[3-(bromomethyl)phenyl]sulfanyl-methylamino]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)CN(C)Sc1cccc(CBr)c1
InChIInChI=1S/C15H22BrNO2S/c1-5-19-14(18)15(2,3)11-17(4)20-13-8-6-7-12(9-13)10-16/h6-9H,5,10-11H2,1-4H3
InChIKeyRDGRBHWEWJMHJQ-UHFFFAOYSA-N
MW360.32 g/mol
LogP4.11
Rot. Bonds7

About ethyl 3-[[3-(bromomethyl)phenyl]sulfanyl-methylamino]-2,2-dimethylpropanoate

ethyl 3-[[3-(bromomethyl)phenyl]sulfanyl-methylamino]-2,2-dimethylpropanoate (PubChem CID 137487764) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is ethyl 3-[[3-(bromomethyl)phenyl]sulfanyl-methylamino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[3-(bromomethyl)phenyl]sulfanyl-methylamino]-2,2-dimethylpropanoate
PubChem CID137487764
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Nameethyl 3-[[3-(bromomethyl)phenyl]sulfanyl-methylamino]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)CN(C)Sc1cccc(CBr)c1
InChIInChI=1S/C15H22BrNO2S/c1-5-19-14(18)15(2,3)11-17(4)20-13-8-6-7-12(9-13)10-16/h6-9H,5,10-11H2,1-4H3
InChIKeyRDGRBHWEWJMHJQ-UHFFFAOYSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate
CID 91458273
ethyl 3-(3-ethylphenyl)-2,2-dimethylpropanoate
CID 129262497
ethyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 129270991
ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine
CID 143592739
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79624017
methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619783
ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
CID 19957550
diethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate
CID 11313959
ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 68832027
diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate
CID 102464629
azane;ethyl 2-(dimethylamino)-2-methyl-3-phenylpropanoate;hydroiodide
CID 174880541

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(bromomethyl)phenyl]sulfanyl-methylamino]-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[[3-(bromomethyl)phenyl]sulfanyl-methylamino]-2,2-dimethylpropanoate (CID 137487764) is ethyl 3-[[3-(bromomethyl)phenyl]sulfanyl-methylamino]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[[3-(bromomethyl)phenyl]sulfanyl-methylamino]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[[3-(bromomethyl)phenyl]sulfanyl-methylamino]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)CN(C)Sc1cccc(CBr)c1.
What is the InChIKey of ethyl 3-[[3-(bromomethyl)phenyl]sulfanyl-methylamino]-2,2-dimethylpropanoate?
The InChIKey is RDGRBHWEWJMHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-5-19-14(18)15(2,3)11-17(4)20-13-8-6-7-12(9-13)10-16/h6-9H,5,10-11H2,1-4H3.
What are the key properties of ethyl 3-[[3-(bromomethyl)phenyl]sulfanyl-methylamino]-2,2-dimethylpropanoate?
ethyl 3-[[3-(bromomethyl)phenyl]sulfanyl-methylamino]-2,2-dimethylpropanoate has a molecular weight of 360.32 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(bromomethyl)phenyl]sulfanyl-methylamino]-2,2-dimethylpropanoate is sourced from PubChem (CID 137487764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).