3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid

C15H12BrNO2S — CID 77025025

IUPAC3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CSc2ccc(Br)cn2)cc1
InChIInChI=1S/C15H12BrNO2S/c16-13-6-7-14(17-9-13)20-10-12-3-1-11(2-4-12)5-8-15(18)19/h1-9H,10H2,(H,18,19)
InChIKeyGFMWPBKOYBCRAM-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.23
Rot. Bonds5

About 3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid

3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 77025025) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is 3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID77025025
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC Name3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CSc2ccc(Br)cn2)cc1
InChIInChI=1S/C15H12BrNO2S/c16-13-6-7-14(17-9-13)20-10-12-3-1-11(2-4-12)5-8-15(18)19/h1-9H,10H2,(H,18,19)
InChIKeyGFMWPBKOYBCRAM-UHFFFAOYSA-N
XLogP4.23
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233211
5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 65339197
3-[4-[(3,4-dichlorophenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 77070016
4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794290
2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride
CID 162197475
2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine
CID 4910238
(E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid
CID 21254775
(E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid
CID 104799294
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 68848924
2-[(5-bromo-2-pyridinyl)sulfanyl]ethanol
CID 43446269
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 77025025) is 3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CSc2ccc(Br)cn2)cc1.
What is the InChIKey of 3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is GFMWPBKOYBCRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c16-13-6-7-14(17-9-13)20-10-12-3-1-11(2-4-12)5-8-15(18)19/h1-9H,10H2,(H,18,19).
What are the key properties of 3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid?
3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 350.24 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77025025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).