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

C11H14BrNO2S — CID 115629406

IUPACmethyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCc1cncc(Br)c1
InChIInChI=1S/C11H14BrNO2S/c1-8(11(14)15-2)6-16-7-9-3-10(12)5-13-4-9/h3-5,8H,6-7H2,1-2H3
InChIKeyCKVPUYXFPAIDAW-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.89
Rot. Bonds5

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

methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate (PubChem CID 115629406) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate
PubChem CID115629406
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Namemethyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCc1cncc(Br)c1
InChIInChI=1S/C11H14BrNO2S/c1-8(11(14)15-2)6-16-7-9-3-10(12)5-13-4-9/h3-5,8H,6-7H2,1-2H3
InChIKeyCKVPUYXFPAIDAW-UHFFFAOYSA-N
XLogP2.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(5-bromo-3-pyridinyl)methylsulfinyl]-2-methylpropanoate
CID 104808198
ethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate
CID 115580522
methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate
CID 104578656
methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79713622
methyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 66114667
1-(5-bromo-3-pyridinyl)-2-methylpropan-2-amine
CID 104802807
[1-(5-bromo-3-pyridinyl)-2-methylpropan-2-yl] carbamate
CID 150728794
methyl (2R)-3-[(3-bromophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68818108
methyl (2S)-2-[(5-bromo-3-pyridinyl)oxy]propanoate
CID 103338044
methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate
CID 66152824
2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid
CID 105352768
3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine
CID 104797995

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate (CID 115629406) is methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate is COC(=O)C(C)CSCc1cncc(Br)c1.
What is the InChIKey of methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate?
The InChIKey is CKVPUYXFPAIDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-8(11(14)15-2)6-16-7-9-3-10(12)5-13-4-9/h3-5,8H,6-7H2,1-2H3.
What are the key properties of methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate?
methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate has a molecular weight of 304.21 g/mol, XLogP of 2.89, 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)methylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 115629406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).