methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate

C9H10BrNO2S — CID 81091172

IUPACmethyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate
SMILESCOC(=O)C(Br)CSc1ccccn1
InChIInChI=1S/C9H10BrNO2S/c1-13-9(12)7(10)6-14-8-4-2-3-5-11-8/h2-5,7H,6H2,1H3
InChIKeyNQXGQQCCJILPOP-UHFFFAOYSA-N
MW276.16 g/mol
LogP2.11
Rot. Bonds4

About methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate

methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate (PubChem CID 81091172) has the molecular formula C9H10BrNO2S and a molecular weight of 276.16 g/mol. Its IUPAC name is methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate
PubChem CID81091172
Molecular FormulaC9H10BrNO2S
Molecular Weight276.16 g/mol
Exact Mass274.96
IUPAC Namemethyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate
SMILESCOC(=O)C(Br)CSc1ccccn1
InChIInChI=1S/C9H10BrNO2S/c1-13-9(12)7(10)6-14-8-4-2-3-5-11-8/h2-5,7H,6H2,1H3
InChIKeyNQXGQQCCJILPOP-UHFFFAOYSA-N
XLogP2.11
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate
CID 7140272
methyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 81092562
methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate
CID 9347438
methyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate
CID 64566022
1-methoxy-3-pyridin-2-ylsulfanylpropan-2-amine
CID 107511293
methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate
CID 81091387
methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate
CID 64566635
methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 103258322
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
2-phenyl-3-pyridin-2-ylsulfanylpropanehydrazide
CID 64561520
ethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate
CID 55142823

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate?
The IUPAC name of methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate (CID 81091172) is methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate.
What is the SMILES notation for methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate?
The canonical SMILES for methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate is COC(=O)C(Br)CSc1ccccn1.
What is the InChIKey of methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate?
The InChIKey is NQXGQQCCJILPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2S/c1-13-9(12)7(10)6-14-8-4-2-3-5-11-8/h2-5,7H,6H2,1H3.
What are the key properties of methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate?
methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate has a molecular weight of 276.16 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate is sourced from PubChem (CID 81091172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).