3-(2-methylsulfanyl-3-pyridinyl)butanoic acid

C10H13NO2S — CID 84781865

IUPAC3-(2-methylsulfanyl-3-pyridinyl)butanoic acid
SMILESCSc1ncccc1C(C)CC(=O)O
InChIInChI=1S/C10H13NO2S/c1-7(6-9(12)13)8-4-3-5-11-10(8)14-2/h3-5,7H,6H2,1-2H3,(H,12,13)
InChIKeySDOJYAZMVKNZAP-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.38
Rot. Bonds4

About 3-(2-methylsulfanyl-3-pyridinyl)butanoic acid

3-(2-methylsulfanyl-3-pyridinyl)butanoic acid (PubChem CID 84781865) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-(2-methylsulfanyl-3-pyridinyl)butanoic acid.

Molecular Properties

Compound Name3-(2-methylsulfanyl-3-pyridinyl)butanoic acid
PubChem CID84781865
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name3-(2-methylsulfanyl-3-pyridinyl)butanoic acid
SMILESCSc1ncccc1C(C)CC(=O)O
InChIInChI=1S/C10H13NO2S/c1-7(6-9(12)13)8-4-3-5-11-10(8)14-2/h3-5,7H,6H2,1-2H3,(H,12,13)
InChIKeySDOJYAZMVKNZAP-UHFFFAOYSA-N
XLogP2.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
CID 62820863
3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid
CID 61319672
(3S)-3-pyridin-2-ylbutanoic acid;sulfane
CID 167654157
3-(2-chlorophenyl)butanoic acid
CID 54775987
3-naphthalen-1-ylbutanoic acid
CID 43211329
(3R)-3-amino-3-(2-fluoro-3-pyridinyl)propanoic acid
CID 55293106
3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid
CID 84695364
3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
CID 84680186
2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide
CID 4877259
3-(2H-pyrazolo[4,3-b]pyridin-3-yl)butanoic acid
CID 84673059
CID 167634596
CID 167634596
acetic acid;(3R)-3-(2-aminophenyl)butanoic acid
CID 67106940

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanyl-3-pyridinyl)butanoic acid?
The IUPAC name of 3-(2-methylsulfanyl-3-pyridinyl)butanoic acid (CID 84781865) is 3-(2-methylsulfanyl-3-pyridinyl)butanoic acid.
What is the SMILES notation for 3-(2-methylsulfanyl-3-pyridinyl)butanoic acid?
The canonical SMILES for 3-(2-methylsulfanyl-3-pyridinyl)butanoic acid is CSc1ncccc1C(C)CC(=O)O.
What is the InChIKey of 3-(2-methylsulfanyl-3-pyridinyl)butanoic acid?
The InChIKey is SDOJYAZMVKNZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-7(6-9(12)13)8-4-3-5-11-10(8)14-2/h3-5,7H,6H2,1-2H3,(H,12,13).
What are the key properties of 3-(2-methylsulfanyl-3-pyridinyl)butanoic acid?
3-(2-methylsulfanyl-3-pyridinyl)butanoic acid has a molecular weight of 211.29 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanyl-3-pyridinyl)butanoic acid is sourced from PubChem (CID 84781865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).