2-methyl-1-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol

C7H12N2OS2 — CID 114496352

IUPAC2-methyl-1-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol
SMILESCCC(C)(O)CSc1ncns1
InChIInChI=1S/C7H12N2OS2/c1-3-7(2,10)4-11-6-8-5-9-12-6/h5,10H,3-4H2,1-2H3
InChIKeyFSMLSGPYQBBOPH-UHFFFAOYSA-N
MW204.32 g/mol
LogP1.79
Rot. Bonds4

About 2-methyl-1-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol

2-methyl-1-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol (PubChem CID 114496352) has the molecular formula C7H12N2OS2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 2-methyl-1-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol
PubChem CID114496352
Molecular FormulaC7H12N2OS2
Molecular Weight204.32 g/mol
Exact Mass204.04
IUPAC Name2-methyl-1-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol
SMILESCCC(C)(O)CSc1ncns1
InChIInChI=1S/C7H12N2OS2/c1-3-7(2,10)4-11-6-8-5-9-12-6/h5,10H,3-4H2,1-2H3
InChIKeyFSMLSGPYQBBOPH-UHFFFAOYSA-N
XLogP1.79
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol?
The IUPAC name of 2-methyl-1-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol (CID 114496352) is 2-methyl-1-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol.
What is the SMILES notation for 2-methyl-1-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol?
The canonical SMILES for 2-methyl-1-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol is CCC(C)(O)CSc1ncns1.
What is the InChIKey of 2-methyl-1-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol?
The InChIKey is FSMLSGPYQBBOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS2/c1-3-7(2,10)4-11-6-8-5-9-12-6/h5,10H,3-4H2,1-2H3.
What are the key properties of 2-methyl-1-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol?
2-methyl-1-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol has a molecular weight of 204.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1,2,4-thiadiazol-5-ylsulfanyl)butan-2-ol is sourced from PubChem (CID 114496352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).