3-(1,2,5-thiadiazol-3-ylmethyl)cyclohex-2-en-1-one

C9H10N2OS — CID 131003105

IUPAC3-(1,2,5-thiadiazol-3-ylmethyl)cyclohex-2-en-1-one
SMILESO=C1C=C(Cc2cnsn2)CCC1
InChIInChI=1S/C9H10N2OS/c12-9-3-1-2-7(5-9)4-8-6-10-13-11-8/h5-6H,1-4H2
InChIKeyBAKJQGLIAIKDNU-UHFFFAOYSA-N
MW194.26 g/mol
LogP1.76
Rot. Bonds2

About 3-(1,2,5-thiadiazol-3-ylmethyl)cyclohex-2-en-1-one

3-(1,2,5-thiadiazol-3-ylmethyl)cyclohex-2-en-1-one (PubChem CID 131003105) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 3-(1,2,5-thiadiazol-3-ylmethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(1,2,5-thiadiazol-3-ylmethyl)cyclohex-2-en-1-one
PubChem CID131003105
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name3-(1,2,5-thiadiazol-3-ylmethyl)cyclohex-2-en-1-one
SMILESO=C1C=C(Cc2cnsn2)CCC1
InChIInChI=1S/C9H10N2OS/c12-9-3-1-2-7(5-9)4-8-6-10-13-11-8/h5-6H,1-4H2
InChIKeyBAKJQGLIAIKDNU-UHFFFAOYSA-N
XLogP1.76
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,5-thiadiazol-3-ylmethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-(1,2,5-thiadiazol-3-ylmethyl)cyclohex-2-en-1-one (CID 131003105) is 3-(1,2,5-thiadiazol-3-ylmethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(1,2,5-thiadiazol-3-ylmethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(1,2,5-thiadiazol-3-ylmethyl)cyclohex-2-en-1-one is O=C1C=C(Cc2cnsn2)CCC1.
What is the InChIKey of 3-(1,2,5-thiadiazol-3-ylmethyl)cyclohex-2-en-1-one?
The InChIKey is BAKJQGLIAIKDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c12-9-3-1-2-7(5-9)4-8-6-10-13-11-8/h5-6H,1-4H2.
What are the key properties of 3-(1,2,5-thiadiazol-3-ylmethyl)cyclohex-2-en-1-one?
3-(1,2,5-thiadiazol-3-ylmethyl)cyclohex-2-en-1-one has a molecular weight of 194.26 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,5-thiadiazol-3-ylmethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 131003105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).