methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate

C13H18BrNO2S — CID 62804447

IUPACmethyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
SMILESCNC(C)(CCSc1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C13H18BrNO2S/c1-13(15-2,12(16)17-3)7-8-18-11-6-4-5-10(14)9-11/h4-6,9,15H,7-8H2,1-3H3
InChIKeyWGKOSYOAUDLDMW-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.08
Rot. Bonds6

About methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate

methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate (PubChem CID 62804447) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
PubChem CID62804447
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Namemethyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
SMILESCNC(C)(CCSc1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C13H18BrNO2S/c1-13(15-2,12(16)17-3)7-8-18-11-6-4-5-10(14)9-11/h4-6,9,15H,7-8H2,1-3H3
InChIKeyWGKOSYOAUDLDMW-UHFFFAOYSA-N
XLogP3.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 62645802
5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65259979
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64704927
2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid
CID 120531841
5-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanamide
CID 62805542
methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate
CID 63918691
5-(3-bromophenyl)sulfanyl-2-(cyclopropylamino)-2-methylpentanamide
CID 62804810
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate
CID 64704732
5-(3-bromophenyl)sulfanylpentan-2-one
CID 62804795
methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63033109
methyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate
CID 60993424

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate?
The IUPAC name of methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate (CID 62804447) is methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate.
What is the SMILES notation for methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate?
The canonical SMILES for methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate is CNC(C)(CCSc1cccc(Br)c1)C(=O)OC.
What is the InChIKey of methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate?
The InChIKey is WGKOSYOAUDLDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-13(15-2,12(16)17-3)7-8-18-11-6-4-5-10(14)9-11/h4-6,9,15H,7-8H2,1-3H3.
What are the key properties of methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate?
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate has a molecular weight of 332.26 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 62804447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).