5-methyl-3-(thiadiazol-4-ylmethyl)cyclohex-2-en-1-one

C10H12N2OS — CID 130595802

IUPAC5-methyl-3-(thiadiazol-4-ylmethyl)cyclohex-2-en-1-one
SMILESCC1CC(=O)C=C(Cc2csnn2)C1
InChIInChI=1S/C10H12N2OS/c1-7-2-8(5-10(13)3-7)4-9-6-14-12-11-9/h5-7H,2-4H2,1H3
InChIKeyCNGCMFKVNAALSK-UHFFFAOYSA-N
MW208.29 g/mol
LogP2.01
Rot. Bonds2

About 5-methyl-3-(thiadiazol-4-ylmethyl)cyclohex-2-en-1-one

5-methyl-3-(thiadiazol-4-ylmethyl)cyclohex-2-en-1-one (PubChem CID 130595802) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is 5-methyl-3-(thiadiazol-4-ylmethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-methyl-3-(thiadiazol-4-ylmethyl)cyclohex-2-en-1-one
PubChem CID130595802
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name5-methyl-3-(thiadiazol-4-ylmethyl)cyclohex-2-en-1-one
SMILESCC1CC(=O)C=C(Cc2csnn2)C1
InChIInChI=1S/C10H12N2OS/c1-7-2-8(5-10(13)3-7)4-9-6-14-12-11-9/h5-7H,2-4H2,1H3
InChIKeyCNGCMFKVNAALSK-UHFFFAOYSA-N
XLogP2.01
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-methyl-3-(thiadiazol-4-ylmethyl)cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(thiadiazol-4-ylmethyl)cyclohex-2-en-1-one?
The IUPAC name of 5-methyl-3-(thiadiazol-4-ylmethyl)cyclohex-2-en-1-one (CID 130595802) is 5-methyl-3-(thiadiazol-4-ylmethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-methyl-3-(thiadiazol-4-ylmethyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-methyl-3-(thiadiazol-4-ylmethyl)cyclohex-2-en-1-one is CC1CC(=O)C=C(Cc2csnn2)C1.
What is the InChIKey of 5-methyl-3-(thiadiazol-4-ylmethyl)cyclohex-2-en-1-one?
The InChIKey is CNGCMFKVNAALSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c1-7-2-8(5-10(13)3-7)4-9-6-14-12-11-9/h5-7H,2-4H2,1H3.
What are the key properties of 5-methyl-3-(thiadiazol-4-ylmethyl)cyclohex-2-en-1-one?
5-methyl-3-(thiadiazol-4-ylmethyl)cyclohex-2-en-1-one has a molecular weight of 208.29 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(thiadiazol-4-ylmethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 130595802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).