2-pyridin-2-ylthiane-2-carboxylic acid

C11H13NO2S — CID 102543650

IUPAC2-pyridin-2-ylthiane-2-carboxylic acid
SMILESO=C(O)C1(c2ccccn2)CCCCS1
InChIInChI=1S/C11H13NO2S/c13-10(14)11(6-2-4-8-15-11)9-5-1-3-7-12-9/h1,3,5,7H,2,4,6,8H2,(H,13,14)
InChIKeyRCNDXZZXMYBOCA-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.28
Rot. Bonds2

About 2-pyridin-2-ylthiane-2-carboxylic acid

2-pyridin-2-ylthiane-2-carboxylic acid (PubChem CID 102543650) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-pyridin-2-ylthiane-2-carboxylic acid.

Molecular Properties

Compound Name2-pyridin-2-ylthiane-2-carboxylic acid
PubChem CID102543650
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name2-pyridin-2-ylthiane-2-carboxylic acid
SMILESO=C(O)C1(c2ccccn2)CCCCS1
InChIInChI=1S/C11H13NO2S/c13-10(14)11(6-2-4-8-15-11)9-5-1-3-7-12-9/h1,3,5,7H,2,4,6,8H2,(H,13,14)
InChIKeyRCNDXZZXMYBOCA-UHFFFAOYSA-N
XLogP2.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-pyridin-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid;hydrochloride
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1-(2-pyridin-2-yl-1,3-thiazol-4-yl)cyclopentane-1-carboxylic acid
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1-(2-pyridin-2-ylethyl)cyclopentane-1-carboxylic acid
CID 79424921
1,1-dimethyl-3-[(1-pyridin-2-ylcyclopentyl)methyl]urea
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1-(pyridin-2-ylmethylamino)cyclopentane-1-carboxylic acid
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CID 115436694

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylthiane-2-carboxylic acid?
The IUPAC name of 2-pyridin-2-ylthiane-2-carboxylic acid (CID 102543650) is 2-pyridin-2-ylthiane-2-carboxylic acid.
What is the SMILES notation for 2-pyridin-2-ylthiane-2-carboxylic acid?
The canonical SMILES for 2-pyridin-2-ylthiane-2-carboxylic acid is O=C(O)C1(c2ccccn2)CCCCS1.
What is the InChIKey of 2-pyridin-2-ylthiane-2-carboxylic acid?
The InChIKey is RCNDXZZXMYBOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c13-10(14)11(6-2-4-8-15-11)9-5-1-3-7-12-9/h1,3,5,7H,2,4,6,8H2,(H,13,14).
What are the key properties of 2-pyridin-2-ylthiane-2-carboxylic acid?
2-pyridin-2-ylthiane-2-carboxylic acid has a molecular weight of 223.30 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylthiane-2-carboxylic acid is sourced from PubChem (CID 102543650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).