3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]oxy]propan-1-ol

C6H10N2O3S — CID 80617874

IUPAC3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]oxy]propan-1-ol
SMILESOCCCOc1nnc(CO)s1
InChIInChI=1S/C6H10N2O3S/c9-2-1-3-11-6-8-7-5(4-10)12-6/h9-10H,1-4H2
InChIKeyJYDNBEHIHADGLH-UHFFFAOYSA-N
MW190.22 g/mol
LogP-0.21
Rot. Bonds5

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

3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]oxy]propan-1-ol (PubChem CID 80617874) has the molecular formula C6H10N2O3S and a molecular weight of 190.22 g/mol. Its IUPAC name is 3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]oxy]propan-1-ol
PubChem CID80617874
Molecular FormulaC6H10N2O3S
Molecular Weight190.22 g/mol
Exact Mass190.04
IUPAC Name3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]oxy]propan-1-ol
SMILESOCCCOc1nnc(CO)s1
InChIInChI=1S/C6H10N2O3S/c9-2-1-3-11-6-8-7-5(4-10)12-6/h9-10H,1-4H2
InChIKeyJYDNBEHIHADGLH-UHFFFAOYSA-N
XLogP-0.21
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]oxy]propan-1-ol?
The IUPAC name of 3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]oxy]propan-1-ol (CID 80617874) is 3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]oxy]propan-1-ol?
The canonical SMILES for 3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]oxy]propan-1-ol is OCCCOc1nnc(CO)s1.
What is the InChIKey of 3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]oxy]propan-1-ol?
The InChIKey is JYDNBEHIHADGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O3S/c9-2-1-3-11-6-8-7-5(4-10)12-6/h9-10H,1-4H2.
What are the key properties of 3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]oxy]propan-1-ol?
3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]oxy]propan-1-ol has a molecular weight of 190.22 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]oxy]propan-1-ol is sourced from PubChem (CID 80617874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).