3-chloro-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole

C8H11ClN2OS — CID 102944153

IUPAC3-chloro-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole
SMILESClc1nsc(CC2CCCCO2)n1
InChIInChI=1S/C8H11ClN2OS/c9-8-10-7(13-11-8)5-6-3-1-2-4-12-6/h6H,1-5H2
InChIKeyJPQXJWPRRGDHJH-UHFFFAOYSA-N
MW218.71 g/mol
LogP2.30
Rot. Bonds2

About 3-chloro-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole

3-chloro-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole (PubChem CID 102944153) has the molecular formula C8H11ClN2OS and a molecular weight of 218.71 g/mol. Its IUPAC name is 3-chloro-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-chloro-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole
PubChem CID102944153
Molecular FormulaC8H11ClN2OS
Molecular Weight218.71 g/mol
Exact Mass218.03
IUPAC Name3-chloro-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole
SMILESClc1nsc(CC2CCCCO2)n1
InChIInChI=1S/C8H11ClN2OS/c9-8-10-7(13-11-8)5-6-3-1-2-4-12-6/h6H,1-5H2
InChIKeyJPQXJWPRRGDHJH-UHFFFAOYSA-N
XLogP2.30
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(Oxan-2-yl)ethyl]-1,2,4-thiadiazol-3-amine
CID 64543453
5-[2-(Oxolan-2-yl)ethyl]-1,2,4-thiadiazol-3-amine
CID 65159397
5-(Oxolan-2-ylmethyl)-1,2,4-thiadiazol-3-amine
CID 65159398
5-(Oxan-2-ylmethyl)-1,2,4-thiadiazol-3-amine
CID 80363206
5-Bromo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole
CID 102618266
5-Iodo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole
CID 102618719
3-Bromo-5-[2-(oxolan-2-yl)ethyl]-1,2,4-thiadiazole
CID 102943202
3-Bromo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole
CID 102943482
3-Bromo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole
CID 102943489
3-Iodo-5-[2-(oxolan-2-yl)ethyl]-1,2,4-thiadiazole
CID 102943532
3-Iodo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole
CID 102943689
3-Iodo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole
CID 102943817

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole?
The IUPAC name of 3-chloro-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole (CID 102944153) is 3-chloro-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-chloro-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-chloro-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole is Clc1nsc(CC2CCCCO2)n1.
What is the InChIKey of 3-chloro-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole?
The InChIKey is JPQXJWPRRGDHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2OS/c9-8-10-7(13-11-8)5-6-3-1-2-4-12-6/h6H,1-5H2.
What are the key properties of 3-chloro-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole?
3-chloro-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole has a molecular weight of 218.71 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102944153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).