2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid

C12H19N3O2S2 — CID 66444704

IUPAC2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid
SMILESCC(C)(C)c1nsc(N2CCSCC2CC(=O)O)n1
InChIInChI=1S/C12H19N3O2S2/c1-12(2,3)10-13-11(19-14-10)15-4-5-18-7-8(15)6-9(16)17/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyAYLRONPSJNFBQA-UHFFFAOYSA-N
MW301.44 g/mol
LogP2.23
Rot. Bonds3

About 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid

2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid (PubChem CID 66444704) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid
PubChem CID66444704
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid
SMILESCC(C)(C)c1nsc(N2CCSCC2CC(=O)O)n1
InChIInChI=1S/C12H19N3O2S2/c1-12(2,3)10-13-11(19-14-10)15-4-5-18-7-8(15)6-9(16)17/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyAYLRONPSJNFBQA-UHFFFAOYSA-N
XLogP2.23
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid (CID 66444704) is 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid is CC(C)(C)c1nsc(N2CCSCC2CC(=O)O)n1.
What is the InChIKey of 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid?
The InChIKey is AYLRONPSJNFBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-12(2,3)10-13-11(19-14-10)15-4-5-18-7-8(15)6-9(16)17/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid?
2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid has a molecular weight of 301.44 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).