2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid

C7H6BrNO2S — CID 104776610

IUPAC2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid
SMILESO=C(O)CSc1ccncc1Br
InChIInChI=1S/C7H6BrNO2S/c8-5-3-9-2-1-6(5)12-4-7(10)11/h1-3H,4H2,(H,10,11)
InChIKeyUTMHJLVIDTVHRY-UHFFFAOYSA-N
MW248.10 g/mol
LogP2.02
Rot. Bonds3

About 2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid

2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid (PubChem CID 104776610) has the molecular formula C7H6BrNO2S and a molecular weight of 248.10 g/mol. Its IUPAC name is 2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid
PubChem CID104776610
Molecular FormulaC7H6BrNO2S
Molecular Weight248.10 g/mol
Exact Mass246.93
IUPAC Name2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid
SMILESO=C(O)CSc1ccncc1Br
InChIInChI=1S/C7H6BrNO2S/c8-5-3-9-2-1-6(5)12-4-7(10)11/h1-3H,4H2,(H,10,11)
InChIKeyUTMHJLVIDTVHRY-UHFFFAOYSA-N
XLogP2.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid
CID 131036257
2-[[3-[1-(4-bromonaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid;2-[[3-[1-(4-methylnaphthalen-1-yl)ethyl]-4-pyridinyl]sulfanyl]acetic acid
CID 175026988
3-bromo-4-(3-chloropropylsulfanyl)pyridine
CID 104777345
2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid
CID 104776612
2-(7-bromoquinolin-4-yl)sulfanylacetic acid
CID 43840483
1-(4-amino-3-pyridinyl)-3-(2-bromophenyl)sulfanylpropan-2-one
CID 66144236
5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid
CID 113451989
3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol
CID 107771144
2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 43523812
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 43299634
methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate
CID 104776625
4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 114233075

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid?
The IUPAC name of 2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid (CID 104776610) is 2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid is O=C(O)CSc1ccncc1Br.
What is the InChIKey of 2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid?
The InChIKey is UTMHJLVIDTVHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2S/c8-5-3-9-2-1-6(5)12-4-7(10)11/h1-3H,4H2,(H,10,11).
What are the key properties of 2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid?
2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid has a molecular weight of 248.10 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid is sourced from PubChem (CID 104776610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).