2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid

C8H12N2O2S2 — CID 65253427

IUPAC2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
SMILESCC(C)(CCSc1nncs1)C(=O)O
InChIInChI=1S/C8H12N2O2S2/c1-8(2,6(11)12)3-4-13-7-10-9-5-14-7/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyVPRQQBHXEGUHRB-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.13
Rot. Bonds5

About 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid

2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid (PubChem CID 65253427) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
PubChem CID65253427
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
SMILESCC(C)(CCSc1nncs1)C(=O)O
InChIInChI=1S/C8H12N2O2S2/c1-8(2,6(11)12)3-4-13-7-10-9-5-14-7/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyVPRQQBHXEGUHRB-UHFFFAOYSA-N
XLogP2.13
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid (CID 65253427) is 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid is CC(C)(CCSc1nncs1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The InChIKey is VPRQQBHXEGUHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-8(2,6(11)12)3-4-13-7-10-9-5-14-7/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid has a molecular weight of 232.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid is sourced from PubChem (CID 65253427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).