5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid

C16H17NO3S — CID 102926001

IUPAC5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CSc2cc(C)cc(C)n2)cc1C(=O)O
InChIInChI=1S/C16H17NO3S/c1-10-6-11(2)17-15(7-10)21-9-12-4-5-14(20-3)13(8-12)16(18)19/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyWVWAWKSSQVZADV-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.70
Rot. Bonds5

About 5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid

5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid (PubChem CID 102926001) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
PubChem CID102926001
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CSc2cc(C)cc(C)n2)cc1C(=O)O
InChIInChI=1S/C16H17NO3S/c1-10-6-11(2)17-15(7-10)21-9-12-4-5-14(20-3)13(8-12)16(18)19/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyWVWAWKSSQVZADV-UHFFFAOYSA-N
XLogP3.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.70
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
5-ethyl-2-methoxybenzoic acid
CID 20721149
2-[(3-bromophenyl)methylsulfanyl]-4,6-dimethylpyridine
CID 102925539
2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
CID 106926159
4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794290
5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
CID 79671982
[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid
CID 102925548
5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid
CID 65339133
2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
CID 2817401
2-methoxy-5-(methylsulfonylmethyl)benzoic acid
CID 18464653
2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid
CID 106794298
4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline
CID 102925861

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid (CID 102926001) is 5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid is COc1ccc(CSc2cc(C)cc(C)n2)cc1C(=O)O.
What is the InChIKey of 5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid?
The InChIKey is WVWAWKSSQVZADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-10-6-11(2)17-15(7-10)21-9-12-4-5-14(20-3)13(8-12)16(18)19/h4-8H,9H2,1-3H3,(H,18,19).
What are the key properties of 5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid?
5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid is sourced from PubChem (CID 102926001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).