1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanethiol

C6H11NO2S — CID 20623633

IUPAC1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanethiol
SMILESSCC12COCN1COC2
InChIInChI=1S/C6H11NO2S/c10-3-6-1-8-4-7(6)5-9-2-6/h10H,1-5H2
InChIKeyAUEICPFQXYOYAD-UHFFFAOYSA-N
MW161.23 g/mol
LogP-0.07
Rot. Bonds1

About 1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanethiol

1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanethiol (PubChem CID 20623633) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanethiol.

Molecular Properties

Compound Name1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanethiol
PubChem CID20623633
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanethiol
SMILESSCC12COCN1COC2
InChIInChI=1S/C6H11NO2S/c10-3-6-1-8-4-7(6)5-9-2-6/h10H,1-5H2
InChIKeyAUEICPFQXYOYAD-UHFFFAOYSA-N
XLogP-0.07
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanethiol?
The IUPAC name of 1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanethiol (CID 20623633) is 1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanethiol.
What is the SMILES notation for 1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanethiol?
The canonical SMILES for 1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanethiol is SCC12COCN1COC2.
What is the InChIKey of 1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanethiol?
The InChIKey is AUEICPFQXYOYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c10-3-6-1-8-4-7(6)5-9-2-6/h10H,1-5H2.
What are the key properties of 1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanethiol?
1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanethiol has a molecular weight of 161.23 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanethiol is sourced from PubChem (CID 20623633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).