4,4-dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione

C11H12N2O3S — CID 14837774

IUPAC4,4-dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione
SMILESCC1(C)CCC(=O)C(C(=O)c2cnns2)C1=O
InChIInChI=1S/C11H12N2O3S/c1-11(2)4-3-6(14)8(10(11)16)9(15)7-5-12-13-17-7/h5,8H,3-4H2,1-2H3
InChIKeyWSCOMTCRZMUISS-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.30
Rot. Bonds2

About 4,4-dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione

4,4-dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione (PubChem CID 14837774) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 4,4-dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name4,4-dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione
PubChem CID14837774
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name4,4-dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione
SMILESCC1(C)CCC(=O)C(C(=O)c2cnns2)C1=O
InChIInChI=1S/C11H12N2O3S/c1-11(2)4-3-6(14)8(10(11)16)9(15)7-5-12-13-17-7/h5,8H,3-4H2,1-2H3
InChIKeyWSCOMTCRZMUISS-UHFFFAOYSA-N
XLogP1.30
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5,5-Dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione
CID 14837773
3-Ethyl-1-(thiadiazol-5-yl)heptan-1-one
CID 105081986
4-Methyl-1-(thiadiazol-5-yl)pentan-1-one
CID 105086983
2-Cyclohexyl-1-(thiadiazol-5-yl)ethanone
CID 105089081
3-Methyl-1-(thiadiazol-5-yl)hexan-1-one
CID 105091321
3-Methyl-1-(thiadiazol-5-yl)pentan-1-one
CID 105091646
2-Cyclopentyl-1-(thiadiazol-5-yl)ethanone
CID 105092124
4,4-Dimethyl-1-(thiadiazol-5-yl)pentan-1-one
CID 105093330
2-Cyclobutyl-1-(thiadiazol-5-yl)ethanone
CID 105102808
3-Cyclopropyl-1-(thiadiazol-5-yl)propan-1-one
CID 105107815
2-(2-Bicyclo[2.2.1]heptanyl)-1-(thiadiazol-5-yl)ethanone
CID 105116861
3-Ethyl-1-(thiadiazol-5-yl)pentan-1-one
CID 105125343

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione?
The IUPAC name of 4,4-dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione (CID 14837774) is 4,4-dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione.
What is the SMILES notation for 4,4-dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione?
The canonical SMILES for 4,4-dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione is CC1(C)CCC(=O)C(C(=O)c2cnns2)C1=O.
What is the InChIKey of 4,4-dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione?
The InChIKey is WSCOMTCRZMUISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-11(2)4-3-6(14)8(10(11)16)9(15)7-5-12-13-17-7/h5,8H,3-4H2,1-2H3.
What are the key properties of 4,4-dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione?
4,4-dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione has a molecular weight of 252.29 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione is sourced from PubChem (CID 14837774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).