6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid

C13H17NO3S — CID 114207539

IUPAC6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid
SMILESCc1cc(=O)c(C(=O)O)cn1CC1CCCCS1
InChIInChI=1S/C13H17NO3S/c1-9-6-12(15)11(13(16)17)8-14(9)7-10-4-2-3-5-18-10/h6,8,10H,2-5,7H2,1H3,(H,16,17)
InChIKeyNSSVTYIOIJWZIP-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.14
Rot. Bonds3

About 6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid

6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid (PubChem CID 114207539) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid
PubChem CID114207539
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid
SMILESCc1cc(=O)c(C(=O)O)cn1CC1CCCCS1
InChIInChI=1S/C13H17NO3S/c1-9-6-12(15)11(13(16)17)8-14(9)7-10-4-2-3-5-18-10/h6,8,10H,2-5,7H2,1H3,(H,16,17)
InChIKeyNSSVTYIOIJWZIP-UHFFFAOYSA-N
XLogP2.14
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid (CID 114207539) is 6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid is Cc1cc(=O)c(C(=O)O)cn1CC1CCCCS1.
What is the InChIKey of 6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid?
The InChIKey is NSSVTYIOIJWZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-6-12(15)11(13(16)17)8-14(9)7-10-4-2-3-5-18-10/h6,8,10H,2-5,7H2,1H3,(H,16,17).
What are the key properties of 6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid?
6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 114207539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).