3-amino-4,4-dimethyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)pentan-1-ol

C9H17N3OS2 — CID 114370715

IUPAC3-amino-4,4-dimethyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)pentan-1-ol
SMILESCC(C)(C)C(N)C(CO)Sc1ncns1
InChIInChI=1S/C9H17N3OS2/c1-9(2,3)7(10)6(4-13)14-8-11-5-12-15-8/h5-7,13H,4,10H2,1-3H3
InChIKeyXOBIIOLWZZUGTA-UHFFFAOYSA-N
MW247.39 g/mol
LogP1.36
Rot. Bonds4

About 3-amino-4,4-dimethyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)pentan-1-ol

3-amino-4,4-dimethyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)pentan-1-ol (PubChem CID 114370715) has the molecular formula C9H17N3OS2 and a molecular weight of 247.39 g/mol. Its IUPAC name is 3-amino-4,4-dimethyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)pentan-1-ol.

Molecular Properties

Compound Name3-amino-4,4-dimethyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)pentan-1-ol
PubChem CID114370715
Molecular FormulaC9H17N3OS2
Molecular Weight247.39 g/mol
Exact Mass247.08
IUPAC Name3-amino-4,4-dimethyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)pentan-1-ol
SMILESCC(C)(C)C(N)C(CO)Sc1ncns1
InChIInChI=1S/C9H17N3OS2/c1-9(2,3)7(10)6(4-13)14-8-11-5-12-15-8/h5-7,13H,4,10H2,1-3H3
InChIKeyXOBIIOLWZZUGTA-UHFFFAOYSA-N
XLogP1.36
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-dimethyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)pentan-1-ol?
The IUPAC name of 3-amino-4,4-dimethyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)pentan-1-ol (CID 114370715) is 3-amino-4,4-dimethyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)pentan-1-ol.
What is the SMILES notation for 3-amino-4,4-dimethyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)pentan-1-ol?
The canonical SMILES for 3-amino-4,4-dimethyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)pentan-1-ol is CC(C)(C)C(N)C(CO)Sc1ncns1.
What is the InChIKey of 3-amino-4,4-dimethyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)pentan-1-ol?
The InChIKey is XOBIIOLWZZUGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS2/c1-9(2,3)7(10)6(4-13)14-8-11-5-12-15-8/h5-7,13H,4,10H2,1-3H3.
What are the key properties of 3-amino-4,4-dimethyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)pentan-1-ol?
3-amino-4,4-dimethyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)pentan-1-ol has a molecular weight of 247.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4-dimethyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)pentan-1-ol is sourced from PubChem (CID 114370715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).