4-hydroxy-4-(thiadiazol-4-ylmethyl)cyclohexan-1-one

C9H12N2O2S — CID 130550193

IUPAC4-hydroxy-4-(thiadiazol-4-ylmethyl)cyclohexan-1-one
SMILESO=C1CCC(O)(Cc2csnn2)CC1
InChIInChI=1S/C9H12N2O2S/c12-8-1-3-9(13,4-2-8)5-7-6-14-11-10-7/h6,13H,1-5H2
InChIKeyGEYGJJLWPAPTOO-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.95
Rot. Bonds2

About 4-hydroxy-4-(thiadiazol-4-ylmethyl)cyclohexan-1-one

4-hydroxy-4-(thiadiazol-4-ylmethyl)cyclohexan-1-one (PubChem CID 130550193) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 4-hydroxy-4-(thiadiazol-4-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-hydroxy-4-(thiadiazol-4-ylmethyl)cyclohexan-1-one
PubChem CID130550193
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name4-hydroxy-4-(thiadiazol-4-ylmethyl)cyclohexan-1-one
SMILESO=C1CCC(O)(Cc2csnn2)CC1
InChIInChI=1S/C9H12N2O2S/c12-8-1-3-9(13,4-2-8)5-7-6-14-11-10-7/h6,13H,1-5H2
InChIKeyGEYGJJLWPAPTOO-UHFFFAOYSA-N
XLogP0.95
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(thiadiazol-4-ylmethyl)cyclohexan-1-one?
The IUPAC name of 4-hydroxy-4-(thiadiazol-4-ylmethyl)cyclohexan-1-one (CID 130550193) is 4-hydroxy-4-(thiadiazol-4-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for 4-hydroxy-4-(thiadiazol-4-ylmethyl)cyclohexan-1-one?
The canonical SMILES for 4-hydroxy-4-(thiadiazol-4-ylmethyl)cyclohexan-1-one is O=C1CCC(O)(Cc2csnn2)CC1.
What is the InChIKey of 4-hydroxy-4-(thiadiazol-4-ylmethyl)cyclohexan-1-one?
The InChIKey is GEYGJJLWPAPTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c12-8-1-3-9(13,4-2-8)5-7-6-14-11-10-7/h6,13H,1-5H2.
What are the key properties of 4-hydroxy-4-(thiadiazol-4-ylmethyl)cyclohexan-1-one?
4-hydroxy-4-(thiadiazol-4-ylmethyl)cyclohexan-1-one has a molecular weight of 212.27 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(thiadiazol-4-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 130550193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).