2-ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid

C9H14N2O3S2 — CID 63098255

IUPAC2-ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid
SMILESCCOC(CCSc1nnc(C)s1)C(=O)O
InChIInChI=1S/C9H14N2O3S2/c1-3-14-7(8(12)13)4-5-15-9-11-10-6(2)16-9/h7H,3-5H2,1-2H3,(H,12,13)
InChIKeyCSLIVKFZVLLWTA-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.82
Rot. Bonds7

About 2-ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid

2-ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid (PubChem CID 63098255) has the molecular formula C9H14N2O3S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid
PubChem CID63098255
Molecular FormulaC9H14N2O3S2
Molecular Weight262.36 g/mol
Exact Mass262.04
IUPAC Name2-ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid
SMILESCCOC(CCSc1nnc(C)s1)C(=O)O
InChIInChI=1S/C9H14N2O3S2/c1-3-14-7(8(12)13)4-5-15-9-11-10-6(2)16-9/h7H,3-5H2,1-2H3,(H,12,13)
InChIKeyCSLIVKFZVLLWTA-UHFFFAOYSA-N
XLogP1.82
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid (CID 63098255) is 2-ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid is CCOC(CCSc1nnc(C)s1)C(=O)O.
What is the InChIKey of 2-ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is CSLIVKFZVLLWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S2/c1-3-14-7(8(12)13)4-5-15-9-11-10-6(2)16-9/h7H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid?
2-ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid has a molecular weight of 262.36 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 63098255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).