2-(2-methylsulfanyl-4-pyridinyl)acetic acid

C8H9NO2S — CID 119086939

IUPAC2-(2-methylsulfanyl-4-pyridinyl)acetic acid
SMILESCSc1cc(CC(=O)O)ccn1
InChIInChI=1S/C8H9NO2S/c1-12-7-4-6(2-3-9-7)5-8(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyMQTBRCZVLYMAJY-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.43
Rot. Bonds3

About 2-(2-methylsulfanyl-4-pyridinyl)acetic acid

2-(2-methylsulfanyl-4-pyridinyl)acetic acid (PubChem CID 119086939) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 2-(2-methylsulfanyl-4-pyridinyl)acetic acid.

Molecular Properties

Compound Name2-(2-methylsulfanyl-4-pyridinyl)acetic acid
PubChem CID119086939
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name2-(2-methylsulfanyl-4-pyridinyl)acetic acid
SMILESCSc1cc(CC(=O)O)ccn1
InChIInChI=1S/C8H9NO2S/c1-12-7-4-6(2-3-9-7)5-8(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyMQTBRCZVLYMAJY-UHFFFAOYSA-N
XLogP1.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethyl-3-methylsulfanylphenyl)acetic acid
CID 91880877
2-(6-methylsulfanylpyrimidin-4-yl)sulfanylpyridine-4-carboxylic acid
CID 106972467
benzyl N-(2-methylsulfanyl-4-pyridinyl)carbamate
CID 166160888
2-[2-(6-methylsulfanylpyrimidin-4-yl)oxyphenyl]acetic acid
CID 106973530
2-[2-(2,4-dichlorophenyl)-4-pyridinyl]acetic acid
CID 118836281
2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid
CID 83898511
2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid
CID 64929366
2-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]acetic acid
CID 65346541
4-(methylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63884403
2-quinolin-7-ylacetic acid
CID 18675903
(2-ethylsulfanyl-4-pyridinyl)methanol
CID 130360877
2-(3-fluoro-4-methyl-2-pyridinyl)acetic acid
CID 130970296

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanyl-4-pyridinyl)acetic acid?
The IUPAC name of 2-(2-methylsulfanyl-4-pyridinyl)acetic acid (CID 119086939) is 2-(2-methylsulfanyl-4-pyridinyl)acetic acid.
What is the SMILES notation for 2-(2-methylsulfanyl-4-pyridinyl)acetic acid?
The canonical SMILES for 2-(2-methylsulfanyl-4-pyridinyl)acetic acid is CSc1cc(CC(=O)O)ccn1.
What is the InChIKey of 2-(2-methylsulfanyl-4-pyridinyl)acetic acid?
The InChIKey is MQTBRCZVLYMAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-12-7-4-6(2-3-9-7)5-8(10)11/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of 2-(2-methylsulfanyl-4-pyridinyl)acetic acid?
2-(2-methylsulfanyl-4-pyridinyl)acetic acid has a molecular weight of 183.23 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanyl-4-pyridinyl)acetic acid is sourced from PubChem (CID 119086939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).