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

C9H16N2OS2 — CID 66137458

IUPAC3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-1-ol
SMILESCC(CCO)Sc1nc(C(C)C)ns1
InChIInChI=1S/C9H16N2OS2/c1-6(2)8-10-9(14-11-8)13-7(3)4-5-12/h6-7,12H,4-5H2,1-3H3
InChIKeyJFXAAGFDMRMNNC-UHFFFAOYSA-N
MW232.37 g/mol
LogP2.52
Rot. Bonds5

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

3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-1-ol (PubChem CID 66137458) has the molecular formula C9H16N2OS2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-1-ol
PubChem CID66137458
Molecular FormulaC9H16N2OS2
Molecular Weight232.37 g/mol
Exact Mass232.07
IUPAC Name3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-1-ol
SMILESCC(CCO)Sc1nc(C(C)C)ns1
InChIInChI=1S/C9H16N2OS2/c1-6(2)8-10-9(14-11-8)13-7(3)4-5-12/h6-7,12H,4-5H2,1-3H3
InChIKeyJFXAAGFDMRMNNC-UHFFFAOYSA-N
XLogP2.52
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-1-ol?
The IUPAC name of 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-1-ol (CID 66137458) is 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-1-ol?
The canonical SMILES for 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-1-ol is CC(CCO)Sc1nc(C(C)C)ns1.
What is the InChIKey of 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-1-ol?
The InChIKey is JFXAAGFDMRMNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS2/c1-6(2)8-10-9(14-11-8)13-7(3)4-5-12/h6-7,12H,4-5H2,1-3H3.
What are the key properties of 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-1-ol?
3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-1-ol has a molecular weight of 232.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-1-ol is sourced from PubChem (CID 66137458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).