2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid

C14H12BrNO2S — CID 113454056

IUPAC2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCc2cncc(Br)c2)cc1
InChIInChI=1S/C14H12BrNO2S/c15-12-5-11(7-16-8-12)9-19-13-3-1-10(2-4-13)6-14(17)18/h1-5,7-8H,6,9H2,(H,17,18)
InChIKeyKCUOJFRXQUIEMK-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.76
Rot. Bonds5

About 2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid

2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid (PubChem CID 113454056) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is 2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid
PubChem CID113454056
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCc2cncc(Br)c2)cc1
InChIInChI=1S/C14H12BrNO2S/c15-12-5-11(7-16-8-12)9-19-13-3-1-10(2-4-13)6-14(17)18/h1-5,7-8H,6,9H2,(H,17,18)
InChIKeyKCUOJFRXQUIEMK-UHFFFAOYSA-N
XLogP3.76
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Sodium 2-phenyl-2-pyridin-2-ylsulfanylacetate
CID 44291305
(2-Pyridylthio)phenylacetic acid
CID 18073234
2-Phenyl-2-(pyridin-4-ylsulfanyl)acetic acid
CID 80052296
4-(Pyridin-4-ylmethylsulfanyl)benzoic acid
CID 16790301
4-[(Pyridin-3-ylmethyl)sulfanyl]benzoic acid
CID 16790251
[(3-Cyanopyridin-2-yl)sulfanyl](phenyl)acetic acid
CID 25250475
3-Phenylsulfanyl-4-pyridin-3-ylbutanoic acid
CID 90832306
2-Phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
CID 43094741
2-[(5-Fluoro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 61311959
2-[(3-Fluoro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 62734531
3-[(3-Bromo-2-pyridinyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 64367250
2-[(3-Bromo-2-pyridinyl)sulfanylmethyl]-5-fluorobenzoic acid
CID 64367842

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid (CID 113454056) is 2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid is O=C(O)Cc1ccc(SCc2cncc(Br)c2)cc1.
What is the InChIKey of 2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid?
The InChIKey is KCUOJFRXQUIEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c15-12-5-11(7-16-8-12)9-19-13-3-1-10(2-4-13)6-14(17)18/h1-5,7-8H,6,9H2,(H,17,18).
What are the key properties of 2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid?
2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid has a molecular weight of 338.23 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 113454056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).