methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate

C14H20BrNO2S — CID 63033109

IUPACmethyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCSc1cccc(Br)c1)NC(C)C
InChIInChI=1S/C14H20BrNO2S/c1-10(2)16-13(14(17)18-3)7-8-19-12-6-4-5-11(15)9-12/h4-6,9-10,13,16H,7-8H2,1-3H3
InChIKeyJZFBKHRRVNAKIJ-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.47
Rot. Bonds7

About methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate

methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate (PubChem CID 63033109) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate
PubChem CID63033109
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Namemethyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCSc1cccc(Br)c1)NC(C)C
InChIInChI=1S/C14H20BrNO2S/c1-10(2)16-13(14(17)18-3)7-8-19-12-6-4-5-11(15)9-12/h4-6,9-10,13,16H,7-8H2,1-3H3
InChIKeyJZFBKHRRVNAKIJ-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate
CID 55120204
methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 55142637
methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
CID 63034938
ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63034141
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate
CID 63918691
methyl 2-(3-bromophenyl)-2-(butan-2-ylamino)acetate
CID 54908509
methyl 2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoate
CID 65041220
1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine
CID 114856105
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 62804447
ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate
CID 62803023
5-(3-bromophenyl)sulfanylpentan-2-one
CID 62804795

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate (CID 63033109) is methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate is COC(=O)C(CCSc1cccc(Br)c1)NC(C)C.
What is the InChIKey of methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate?
The InChIKey is JZFBKHRRVNAKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-10(2)16-13(14(17)18-3)7-8-19-12-6-4-5-11(15)9-12/h4-6,9-10,13,16H,7-8H2,1-3H3.
What are the key properties of methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate?
methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate has a molecular weight of 346.29 g/mol, XLogP of 3.47, 7 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-(propan-2-ylamino)butanoate is sourced from PubChem (CID 63033109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).