[5-(3,3,5-trimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol

C12H20N2O2S — CID 80619080

IUPAC[5-(3,3,5-trimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol
SMILESCC1CC(Oc2nnc(CO)s2)CC(C)(C)C1
InChIInChI=1S/C12H20N2O2S/c1-8-4-9(6-12(2,3)5-8)16-11-14-13-10(7-15)17-11/h8-9,15H,4-7H2,1-3H3
InChIKeyCPOUETGJHBQOLS-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.62
Rot. Bonds3

About [5-(3,3,5-trimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol

[5-(3,3,5-trimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol (PubChem CID 80619080) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is [5-(3,3,5-trimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol.

Molecular Properties

Compound Name[5-(3,3,5-trimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol
PubChem CID80619080
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name[5-(3,3,5-trimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol
SMILESCC1CC(Oc2nnc(CO)s2)CC(C)(C)C1
InChIInChI=1S/C12H20N2O2S/c1-8-4-9(6-12(2,3)5-8)16-11-14-13-10(7-15)17-11/h8-9,15H,4-7H2,1-3H3
InChIKeyCPOUETGJHBQOLS-UHFFFAOYSA-N
XLogP2.62
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3,3,5-trimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol?
The IUPAC name of [5-(3,3,5-trimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol (CID 80619080) is [5-(3,3,5-trimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol.
What is the SMILES notation for [5-(3,3,5-trimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol?
The canonical SMILES for [5-(3,3,5-trimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol is CC1CC(Oc2nnc(CO)s2)CC(C)(C)C1.
What is the InChIKey of [5-(3,3,5-trimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol?
The InChIKey is CPOUETGJHBQOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-8-4-9(6-12(2,3)5-8)16-11-14-13-10(7-15)17-11/h8-9,15H,4-7H2,1-3H3.
What are the key properties of [5-(3,3,5-trimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol?
[5-(3,3,5-trimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol has a molecular weight of 256.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,3,5-trimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol is sourced from PubChem (CID 80619080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).