2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid

C12H13N3O2S — CID 66443525

IUPAC2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid
SMILESN#Cc1ccc(N2CCSCC2CC(=O)O)nc1
InChIInChI=1S/C12H13N3O2S/c13-6-9-1-2-11(14-7-9)15-3-4-18-8-10(15)5-12(16)17/h1-2,7,10H,3-5,8H2,(H,16,17)
InChIKeyUOFVWTXTJAZGFN-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.35
Rot. Bonds3

About 2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid

2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66443525) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid
PubChem CID66443525
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid
SMILESN#Cc1ccc(N2CCSCC2CC(=O)O)nc1
InChIInChI=1S/C12H13N3O2S/c13-6-9-1-2-11(14-7-9)15-3-4-18-8-10(15)5-12(16)17/h1-2,7,10H,3-5,8H2,(H,16,17)
InChIKeyUOFVWTXTJAZGFN-UHFFFAOYSA-N
XLogP1.35
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid (CID 66443525) is 2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid is N#Cc1ccc(N2CCSCC2CC(=O)O)nc1.
What is the InChIKey of 2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is UOFVWTXTJAZGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c13-6-9-1-2-11(14-7-9)15-3-4-18-8-10(15)5-12(16)17/h1-2,7,10H,3-5,8H2,(H,16,17).
What are the key properties of 2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid?
2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 263.32 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).