5-(4-methyloxan-3-yl)-3H-1,3,4-thiadiazol-2-one

C8H12N2O2S — CID 143650940

IUPAC5-(4-methyloxan-3-yl)-3H-1,3,4-thiadiazol-2-one
SMILESCC1CCOCC1c1n[nH]c(=O)s1
InChIInChI=1S/C8H12N2O2S/c1-5-2-3-12-4-6(5)7-9-10-8(11)13-7/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyBOOADNDDLFFFJL-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.97
Rot. Bonds1

About 5-(4-methyloxan-3-yl)-3H-1,3,4-thiadiazol-2-one

5-(4-methyloxan-3-yl)-3H-1,3,4-thiadiazol-2-one (PubChem CID 143650940) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 5-(4-methyloxan-3-yl)-3H-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-(4-methyloxan-3-yl)-3H-1,3,4-thiadiazol-2-one
PubChem CID143650940
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name5-(4-methyloxan-3-yl)-3H-1,3,4-thiadiazol-2-one
SMILESCC1CCOCC1c1n[nH]c(=O)s1
InChIInChI=1S/C8H12N2O2S/c1-5-2-3-12-4-6(5)7-9-10-8(11)13-7/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyBOOADNDDLFFFJL-UHFFFAOYSA-N
XLogP0.97
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methyloxan-3-yl)-3H-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-(4-methyloxan-3-yl)-3H-1,3,4-thiadiazol-2-one (CID 143650940) is 5-(4-methyloxan-3-yl)-3H-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-(4-methyloxan-3-yl)-3H-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-(4-methyloxan-3-yl)-3H-1,3,4-thiadiazol-2-one is CC1CCOCC1c1n[nH]c(=O)s1.
What is the InChIKey of 5-(4-methyloxan-3-yl)-3H-1,3,4-thiadiazol-2-one?
The InChIKey is BOOADNDDLFFFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-5-2-3-12-4-6(5)7-9-10-8(11)13-7/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of 5-(4-methyloxan-3-yl)-3H-1,3,4-thiadiazol-2-one?
5-(4-methyloxan-3-yl)-3H-1,3,4-thiadiazol-2-one has a molecular weight of 200.26 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyloxan-3-yl)-3H-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 143650940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).