3-[2-(1,3-oxazol-5-ylmethylamino)ethylsulfanyl]propan-1-ol

C9H16N2O2S — CID 106309566

IUPAC3-[2-(1,3-oxazol-5-ylmethylamino)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNCc1cnco1
InChIInChI=1S/C9H16N2O2S/c12-3-1-4-14-5-2-10-6-9-7-11-8-13-9/h7-8,10,12H,1-6H2
InChIKeyJDQHFSREUXTNQV-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.88
Rot. Bonds8

About 3-[2-(1,3-oxazol-5-ylmethylamino)ethylsulfanyl]propan-1-ol

3-[2-(1,3-oxazol-5-ylmethylamino)ethylsulfanyl]propan-1-ol (PubChem CID 106309566) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-[2-(1,3-oxazol-5-ylmethylamino)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(1,3-oxazol-5-ylmethylamino)ethylsulfanyl]propan-1-ol
PubChem CID106309566
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-[2-(1,3-oxazol-5-ylmethylamino)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNCc1cnco1
InChIInChI=1S/C9H16N2O2S/c12-3-1-4-14-5-2-10-6-9-7-11-8-13-9/h7-8,10,12H,1-6H2
InChIKeyJDQHFSREUXTNQV-UHFFFAOYSA-N
XLogP0.88
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(1,3-oxazol-5-ylmethylamino)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(1,3-oxazol-5-ylmethylamino)ethylsulfanyl]propan-1-ol (CID 106309566) is 3-[2-(1,3-oxazol-5-ylmethylamino)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(1,3-oxazol-5-ylmethylamino)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(1,3-oxazol-5-ylmethylamino)ethylsulfanyl]propan-1-ol is OCCCSCCNCc1cnco1.
What is the InChIKey of 3-[2-(1,3-oxazol-5-ylmethylamino)ethylsulfanyl]propan-1-ol?
The InChIKey is JDQHFSREUXTNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c12-3-1-4-14-5-2-10-6-9-7-11-8-13-9/h7-8,10,12H,1-6H2.
What are the key properties of 3-[2-(1,3-oxazol-5-ylmethylamino)ethylsulfanyl]propan-1-ol?
3-[2-(1,3-oxazol-5-ylmethylamino)ethylsulfanyl]propan-1-ol has a molecular weight of 216.31 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-oxazol-5-ylmethylamino)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106309566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).