2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid

C10H12BrNO2S — CID 105352768

IUPAC2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1cncc(Br)c1)C(=O)O
InChIInChI=1S/C10H12BrNO2S/c1-2-9(10(13)14)15-6-7-3-8(11)5-12-4-7/h3-5,9H,2,6H2,1H3,(H,13,14)
InChIKeyJEKQOBIFBJELRR-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.94
Rot. Bonds5

About 2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid

2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid (PubChem CID 105352768) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid
PubChem CID105352768
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1cncc(Br)c1)C(=O)O
InChIInChI=1S/C10H12BrNO2S/c1-2-9(10(13)14)15-6-7-3-8(11)5-12-4-7/h3-5,9H,2,6H2,1H3,(H,13,14)
InChIKeyJEKQOBIFBJELRR-UHFFFAOYSA-N
XLogP2.94
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid
CID 102880302
(2R)-3-(5-bromo-3-pyridinyl)-2-hydroxypropanoic acid
CID 124595657
2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 104797411
ethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate
CID 115580522
2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid
CID 57355922
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid
CID 105353057
1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one
CID 104798958
2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
CID 82177758
methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 115629406
2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid
CID 105353126
1-(5-bromo-3-pyridinyl)-3-methoxypentan-2-one
CID 116707295
2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid
CID 113454056

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid (CID 105352768) is 2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid is CCC(SCc1cncc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid?
The InChIKey is JEKQOBIFBJELRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c1-2-9(10(13)14)15-6-7-3-8(11)5-12-4-7/h3-5,9H,2,6H2,1H3,(H,13,14).
What are the key properties of 2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid?
2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid has a molecular weight of 290.18 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).