3-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid

C8H12N2O2S3 — CID 2113301

IUPAC3-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
SMILESCCCSc1nnc(SCCC(=O)O)s1
InChIInChI=1S/C8H12N2O2S3/c1-2-4-13-7-9-10-8(15-7)14-5-3-6(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyNMMKLLILDOVFMU-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.61
Rot. Bonds7

About 3-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid

3-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid (PubChem CID 2113301) has the molecular formula C8H12N2O2S3 and a molecular weight of 264.40 g/mol. Its IUPAC name is 3-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
PubChem CID2113301
Molecular FormulaC8H12N2O2S3
Molecular Weight264.40 g/mol
Exact Mass264.01
IUPAC Name3-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
SMILESCCCSc1nnc(SCCC(=O)O)s1
InChIInChI=1S/C8H12N2O2S3/c1-2-4-13-7-9-10-8(15-7)14-5-3-6(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyNMMKLLILDOVFMU-UHFFFAOYSA-N
XLogP2.61
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid (CID 2113301) is 3-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid is CCCSc1nnc(SCCC(=O)O)s1.
What is the InChIKey of 3-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is NMMKLLILDOVFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S3/c1-2-4-13-7-9-10-8(15-7)14-5-3-6(11)12/h2-5H2,1H3,(H,11,12).
What are the key properties of 3-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid?
3-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 264.40 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 2113301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).