thian-4-ylmethyl 5-methylpyridine-3-carboxylate

C13H17NO2S — CID 75513605

IUPACthian-4-ylmethyl 5-methylpyridine-3-carboxylate
SMILESCc1cncc(C(=O)OCC2CCSCC2)c1
InChIInChI=1S/C13H17NO2S/c1-10-6-12(8-14-7-10)13(15)16-9-11-2-4-17-5-3-11/h6-8,11H,2-5,9H2,1H3
InChIKeyAKJKNNFHMNSQQN-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.69
Rot. Bonds3

About thian-4-ylmethyl 5-methylpyridine-3-carboxylate

thian-4-ylmethyl 5-methylpyridine-3-carboxylate (PubChem CID 75513605) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is thian-4-ylmethyl 5-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namethian-4-ylmethyl 5-methylpyridine-3-carboxylate
PubChem CID75513605
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Namethian-4-ylmethyl 5-methylpyridine-3-carboxylate
SMILESCc1cncc(C(=O)OCC2CCSCC2)c1
InChIInChI=1S/C13H17NO2S/c1-10-6-12(8-14-7-10)13(15)16-9-11-2-4-17-5-3-11/h6-8,11H,2-5,9H2,1H3
InChIKeyAKJKNNFHMNSQQN-UHFFFAOYSA-N
XLogP2.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of thian-4-ylmethyl 5-methylpyridine-3-carboxylate?
The IUPAC name of thian-4-ylmethyl 5-methylpyridine-3-carboxylate (CID 75513605) is thian-4-ylmethyl 5-methylpyridine-3-carboxylate.
What is the SMILES notation for thian-4-ylmethyl 5-methylpyridine-3-carboxylate?
The canonical SMILES for thian-4-ylmethyl 5-methylpyridine-3-carboxylate is Cc1cncc(C(=O)OCC2CCSCC2)c1.
What is the InChIKey of thian-4-ylmethyl 5-methylpyridine-3-carboxylate?
The InChIKey is AKJKNNFHMNSQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10-6-12(8-14-7-10)13(15)16-9-11-2-4-17-5-3-11/h6-8,11H,2-5,9H2,1H3.
What are the key properties of thian-4-ylmethyl 5-methylpyridine-3-carboxylate?
thian-4-ylmethyl 5-methylpyridine-3-carboxylate has a molecular weight of 251.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thian-4-ylmethyl 5-methylpyridine-3-carboxylate is sourced from PubChem (CID 75513605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).