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

C9H13N3O2S2 — CID 66442937

IUPAC2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid
SMILESCc1nsc(N2CCSCC2CC(=O)O)n1
InChIInChI=1S/C9H13N3O2S2/c1-6-10-9(16-11-6)12-2-3-15-5-7(12)4-8(13)14/h7H,2-5H2,1H3,(H,13,14)
InChIKeyRBSKGAZNUFEPBF-UHFFFAOYSA-N
MW259.36 g/mol
LogP1.24
Rot. Bonds3

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

2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid (PubChem CID 66442937) has the molecular formula C9H13N3O2S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid
PubChem CID66442937
Molecular FormulaC9H13N3O2S2
Molecular Weight259.36 g/mol
Exact Mass259.04
IUPAC Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid
SMILESCc1nsc(N2CCSCC2CC(=O)O)n1
InChIInChI=1S/C9H13N3O2S2/c1-6-10-9(16-11-6)12-2-3-15-5-7(12)4-8(13)14/h7H,2-5H2,1H3,(H,13,14)
InChIKeyRBSKGAZNUFEPBF-UHFFFAOYSA-N
XLogP1.24
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid (CID 66442937) is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid is Cc1nsc(N2CCSCC2CC(=O)O)n1.
What is the InChIKey of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid?
The InChIKey is RBSKGAZNUFEPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S2/c1-6-10-9(16-11-6)12-2-3-15-5-7(12)4-8(13)14/h7H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid?
2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid has a molecular weight of 259.36 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66442937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).