2,3-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol

C9H16N2OS2 — CID 114496347

IUPAC2,3-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol
SMILESCc1nsc(SCC(C)(O)C(C)C)n1
InChIInChI=1S/C9H16N2OS2/c1-6(2)9(4,12)5-13-8-10-7(3)11-14-8/h6,12H,5H2,1-4H3
InChIKeyGMJQWOODFLQGCU-UHFFFAOYSA-N
MW232.37 g/mol
LogP2.35
Rot. Bonds4

About 2,3-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol

2,3-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol (PubChem CID 114496347) has the molecular formula C9H16N2OS2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 2,3-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol.

Molecular Properties

Compound Name2,3-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol
PubChem CID114496347
Molecular FormulaC9H16N2OS2
Molecular Weight232.37 g/mol
Exact Mass232.07
IUPAC Name2,3-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol
SMILESCc1nsc(SCC(C)(O)C(C)C)n1
InChIInChI=1S/C9H16N2OS2/c1-6(2)9(4,12)5-13-8-10-7(3)11-14-8/h6,12H,5H2,1-4H3
InChIKeyGMJQWOODFLQGCU-UHFFFAOYSA-N
XLogP2.35
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propan-1-ol
CID 66103307
3-[(3-Ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropan-1-ol
CID 66103976
2-Methyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propan-1-ol
CID 66105530
3-[(3-Tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropan-1-ol
CID 66105752
2-Methyl-3-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]propan-1-ol
CID 66105754
3-[(3-Propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propan-1-ol
CID 66115687
3-[(3-Propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-1-ol
CID 66137458
1-[(3-Ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropan-2-ol
CID 80426954
1-[(3-Ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]cyclopentan-1-ol
CID 80427009
4-[(3-Ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbutan-2-ol
CID 80427010
1-[(3-Methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]cyclohexan-1-ol
CID 80427176
3-[(3-Methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol
CID 80427204

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol?
The IUPAC name of 2,3-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol (CID 114496347) is 2,3-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol.
What is the SMILES notation for 2,3-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol?
The canonical SMILES for 2,3-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol is Cc1nsc(SCC(C)(O)C(C)C)n1.
What is the InChIKey of 2,3-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol?
The InChIKey is GMJQWOODFLQGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS2/c1-6(2)9(4,12)5-13-8-10-7(3)11-14-8/h6,12H,5H2,1-4H3.
What are the key properties of 2,3-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol?
2,3-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol has a molecular weight of 232.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol is sourced from PubChem (CID 114496347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).