ethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate

C10H12BrNO2S — CID 115580522

IUPACethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1cncc(Br)c1
InChIInChI=1S/C10H12BrNO2S/c1-2-14-10(13)7-15-6-8-3-9(11)5-12-4-8/h3-5H,2,6-7H2,1H3
InChIKeyXJJUQYQGTUUMAN-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.64
Rot. Bonds5

About ethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate

ethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate (PubChem CID 115580522) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate
PubChem CID115580522
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Nameethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1cncc(Br)c1
InChIInChI=1S/C10H12BrNO2S/c1-2-14-10(13)7-15-6-8-3-9(11)5-12-4-8/h3-5H,2,6-7H2,1H3
InChIKeyXJJUQYQGTUUMAN-UHFFFAOYSA-N
XLogP2.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 115629406
ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
CID 2763056
ethyl 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetate
CID 56806582
ethyl 2-[(5-bromopyridine-3-carbonyl)amino]acetate
CID 3136484
2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid
CID 105352768
ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate
CID 54075974
3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine
CID 104797995
ethyl 2-(5-bromo-2-methyl-3-pyridinyl)acetate
CID 133098025
ethyl 2-[(5-bromopyridine-3-carbonyl)-ethylamino]acetate
CID 54949215
2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid
CID 104800669
ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate
CID 13344807
ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 42993207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate (CID 115580522) is ethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate is CCOC(=O)CSCc1cncc(Br)c1.
What is the InChIKey of ethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate?
The InChIKey is XJJUQYQGTUUMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c1-2-14-10(13)7-15-6-8-3-9(11)5-12-4-8/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate?
ethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate has a molecular weight of 290.18 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate is sourced from PubChem (CID 115580522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).