ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate

C15H22BrNO2S — CID 64710615

IUPACethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CC(C)Sc1ccc(Br)cc1)NC
InChIInChI=1S/C15H22BrNO2S/c1-5-19-14(18)15(3,17-4)10-11(2)20-13-8-6-12(16)7-9-13/h6-9,11,17H,5,10H2,1-4H3
InChIKeyZHTVGYQAPYSXDK-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.86
Rot. Bonds7

About ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate

ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate (PubChem CID 64710615) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
PubChem CID64710615
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Nameethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CC(C)Sc1ccc(Br)cc1)NC
InChIInChI=1S/C15H22BrNO2S/c1-5-19-14(18)15(3,17-4)10-11(2)20-13-8-6-12(16)7-9-13/h6-9,11,17H,5,10H2,1-4H3
InChIKeyZHTVGYQAPYSXDK-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64709541
4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid
CID 64710227
ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64703913
4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 64710033
ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate
CID 64712158
ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791815
ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 64703746
ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate
CID 79326786
methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate
CID 64709686
ethyl 4-ethoxy-2-methyl-2-(methylamino)pentanoate
CID 64706802
ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate
CID 64709365
methyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 64703168

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate?
The IUPAC name of ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate (CID 64710615) is ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate?
The canonical SMILES for ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate is CCOC(=O)C(C)(CC(C)Sc1ccc(Br)cc1)NC.
What is the InChIKey of ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate?
The InChIKey is ZHTVGYQAPYSXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-5-19-14(18)15(3,17-4)10-11(2)20-13-8-6-12(16)7-9-13/h6-9,11,17H,5,10H2,1-4H3.
What are the key properties of ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate?
ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate has a molecular weight of 360.32 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 64710615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).