methyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate

C11H14BrNO3S — CID 104808198

IUPACmethyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)Cc1cncc(Br)c1
InChIInChI=1S/C11H14BrNO3S/c1-8(11(14)16-2)6-17(15)7-9-3-10(12)5-13-4-9/h3-5,8H,6-7H2,1-2H3
InChIKeyFDKQMLOQJCEELR-UHFFFAOYSA-N
MW320.21 g/mol
LogP1.90
Rot. Bonds5

About methyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate

methyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate (PubChem CID 104808198) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is methyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate
PubChem CID104808198
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Namemethyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)Cc1cncc(Br)c1
InChIInChI=1S/C11H14BrNO3S/c1-8(11(14)16-2)6-17(15)7-9-3-10(12)5-13-4-9/h3-5,8H,6-7H2,1-2H3
InChIKeyFDKQMLOQJCEELR-UHFFFAOYSA-N
XLogP1.90
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropan-1-amine
CID 104814114
methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 115629406
methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate
CID 104578656
2-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoic acid
CID 104808205
methyl (2S)-2-[(5-bromo-3-pyridinyl)oxy]propanoate
CID 103338044
3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol
CID 104800369
[1-(5-bromo-3-pyridinyl)-2-methylpropan-2-yl] carbamate
CID 150728794
1-(5-bromo-3-pyridinyl)propan-2-ylhydrazine
CID 105201192
2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 104797411
1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one
CID 103455295
1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one
CID 104798951
1-(5-bromo-3-pyridinyl)-3-methoxypentan-2-one
CID 116707295

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate (CID 104808198) is methyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate is COC(=O)C(C)CS(=O)Cc1cncc(Br)c1.
What is the InChIKey of methyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate?
The InChIKey is FDKQMLOQJCEELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-8(11(14)16-2)6-17(15)7-9-3-10(12)5-13-4-9/h3-5,8H,6-7H2,1-2H3.
What are the key properties of methyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate?
methyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate has a molecular weight of 320.21 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate is sourced from PubChem (CID 104808198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).