4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol

C10H14N2O2S3 — CID 83201621

IUPAC4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESOC1CSCC1c1nc(C2CSCCS2)no1
InChIInChI=1S/C10H14N2O2S3/c13-7-4-16-3-6(7)10-11-9(12-14-10)8-5-15-1-2-17-8/h6-8,13H,1-5H2
InChIKeyJFLBPMJNLLGXCX-UHFFFAOYSA-N
MW290.44 g/mol
LogP1.78
Rot. Bonds2

About 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol

4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (PubChem CID 83201621) has the molecular formula C10H14N2O2S3 and a molecular weight of 290.44 g/mol. Its IUPAC name is 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.

Molecular Properties

Compound Name4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
PubChem CID83201621
Molecular FormulaC10H14N2O2S3
Molecular Weight290.44 g/mol
Exact Mass290.02
IUPAC Name4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESOC1CSCC1c1nc(C2CSCCS2)no1
InChIInChI=1S/C10H14N2O2S3/c13-7-4-16-3-6(7)10-11-9(12-14-10)8-5-15-1-2-17-8/h6-8,13H,1-5H2
InChIKeyJFLBPMJNLLGXCX-UHFFFAOYSA-N
XLogP1.78
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The IUPAC name of 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (CID 83201621) is 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.
What is the SMILES notation for 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The canonical SMILES for 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is OC1CSCC1c1nc(C2CSCCS2)no1.
What is the InChIKey of 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The InChIKey is JFLBPMJNLLGXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S3/c13-7-4-16-3-6(7)10-11-9(12-14-10)8-5-15-1-2-17-8/h6-8,13H,1-5H2.
What are the key properties of 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol has a molecular weight of 290.44 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is sourced from PubChem (CID 83201621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).