4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid

C14H12BrNO3S — CID 106794290

IUPAC4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
SMILESCOc1cc(CSc2ccc(Br)cn2)ccc1C(=O)O
InChIInChI=1S/C14H12BrNO3S/c1-19-12-6-9(2-4-11(12)14(17)18)8-20-13-5-3-10(15)7-16-13/h2-7H,8H2,1H3,(H,17,18)
InChIKeyRWUAVUCXWURSSG-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.84
Rot. Bonds5

About 4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid

4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid (PubChem CID 106794290) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
PubChem CID106794290
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
SMILESCOc1cc(CSc2ccc(Br)cn2)ccc1C(=O)O
InChIInChI=1S/C14H12BrNO3S/c1-19-12-6-9(2-4-11(12)14(17)18)8-20-13-5-3-10(15)7-16-13/h2-7H,8H2,1H3,(H,17,18)
InChIKeyRWUAVUCXWURSSG-UHFFFAOYSA-N
XLogP3.84
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 65339197
2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid
CID 106794298
4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794231
2-[(5-bromo-2-pyridinyl)methoxy]-4-methoxybenzoic acid
CID 104795960
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
CID 106926159
4-ethyl-2-methoxybenzoic acid
CID 18687349
5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 102926001
3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 77025025
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid
CID 106794286
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
CID 106794296

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid (CID 106794290) is 4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid is COc1cc(CSc2ccc(Br)cn2)ccc1C(=O)O.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid?
The InChIKey is RWUAVUCXWURSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-19-12-6-9(2-4-11(12)14(17)18)8-20-13-5-3-10(15)7-16-13/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid?
4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid has a molecular weight of 354.23 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid is sourced from PubChem (CID 106794290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).