3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole

C7H9ClN2OS — CID 112572106

IUPAC3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole
SMILESClc1noc(C2CCCCS2)n1
InChIInChI=1S/C7H9ClN2OS/c8-7-9-6(11-10-7)5-3-1-2-4-12-5/h5H,1-4H2
InChIKeyXRCWDIMLVCZBKI-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.68
Rot. Bonds1

About 3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole

3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole (PubChem CID 112572106) has the molecular formula C7H9ClN2OS and a molecular weight of 204.68 g/mol. Its IUPAC name is 3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole
PubChem CID112572106
Molecular FormulaC7H9ClN2OS
Molecular Weight204.68 g/mol
Exact Mass204.01
IUPAC Name3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole
SMILESClc1noc(C2CCCCS2)n1
InChIInChI=1S/C7H9ClN2OS/c8-7-9-6(11-10-7)5-3-1-2-4-12-5/h5H,1-4H2
InChIKeyXRCWDIMLVCZBKI-UHFFFAOYSA-N
XLogP2.68
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole (CID 112572106) is 3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole is Clc1noc(C2CCCCS2)n1.
What is the InChIKey of 3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole?
The InChIKey is XRCWDIMLVCZBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2OS/c8-7-9-6(11-10-7)5-3-1-2-4-12-5/h5H,1-4H2.
What are the key properties of 3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole?
3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole has a molecular weight of 204.68 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 112572106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).