2-(1,1-dioxothian-4-yl)-2-pyridin-3-ylacetic acid

C12H15NO4S — CID 116821382

IUPAC2-(1,1-dioxothian-4-yl)-2-pyridin-3-ylacetic acid
SMILESO=C(O)C(c1cccnc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H15NO4S/c14-12(15)11(10-2-1-5-13-8-10)9-3-6-18(16,17)7-4-9/h1-2,5,8-9,11H,3-4,6-7H2,(H,14,15)
InChIKeyKHPNACWEKJMNTN-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.07
Rot. Bonds3

About 2-(1,1-dioxothian-4-yl)-2-pyridin-3-ylacetic acid

2-(1,1-dioxothian-4-yl)-2-pyridin-3-ylacetic acid (PubChem CID 116821382) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-2-pyridin-3-ylacetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-2-pyridin-3-ylacetic acid
PubChem CID116821382
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-(1,1-dioxothian-4-yl)-2-pyridin-3-ylacetic acid
SMILESO=C(O)C(c1cccnc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H15NO4S/c14-12(15)11(10-2-1-5-13-8-10)9-3-6-18(16,17)7-4-9/h1-2,5,8-9,11H,3-4,6-7H2,(H,14,15)
InChIKeyKHPNACWEKJMNTN-UHFFFAOYSA-N
XLogP1.07
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine
CID 81404409
1,1-dioxo-N-[(1S)-1-pyridin-3-ylethyl]thian-4-amine
CID 81406804
methyl (2S)-2-cyclopentyl-2-pyridin-3-ylacetate
CID 129395618
(2R)-2-(cyclopropylamino)-2-pyridin-3-ylacetic acid
CID 93280695
(2R)-2-bromo-2-pyridin-3-ylacetic acid
CID 95212347
1-(1-pyridin-3-ylethyl)piperidine-4-carboxylic acid
CID 4272805
(2R)-2-(cyclopentylamino)-2-pyridin-3-ylacetic acid
CID 93412375
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 94163988
2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyridin-3-ylacetamide
CID 110753928
(2R)-2-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]propanoic acid
CID 124512132
2-amino-3-pyridin-3-ylbutanoic acid
CID 83906430
1-[4-[[(1S)-1-pyridin-3-ylethyl]amino]piperidin-1-yl]ethanone
CID 78950814

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-2-pyridin-3-ylacetic acid?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-2-pyridin-3-ylacetic acid (CID 116821382) is 2-(1,1-dioxothian-4-yl)-2-pyridin-3-ylacetic acid.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-2-pyridin-3-ylacetic acid?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-2-pyridin-3-ylacetic acid is O=C(O)C(c1cccnc1)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-2-pyridin-3-ylacetic acid?
The InChIKey is KHPNACWEKJMNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-12(15)11(10-2-1-5-13-8-10)9-3-6-18(16,17)7-4-9/h1-2,5,8-9,11H,3-4,6-7H2,(H,14,15).
What are the key properties of 2-(1,1-dioxothian-4-yl)-2-pyridin-3-ylacetic acid?
2-(1,1-dioxothian-4-yl)-2-pyridin-3-ylacetic acid has a molecular weight of 269.32 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-2-pyridin-3-ylacetic acid is sourced from PubChem (CID 116821382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).