4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol

C16H26N2O2S — CID 83191927

IUPAC4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESCC(C)(C)C1CCC(c2noc(C3CSCC3O)n2)CC1
InChIInChI=1S/C16H26N2O2S/c1-16(2,3)11-6-4-10(5-7-11)14-17-15(20-18-14)12-8-21-9-13(12)19/h10-13,19H,4-9H2,1-3H3
InChIKeyVLQAQOVSPLGNBE-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.58
Rot. Bonds2

About 4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol

4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (PubChem CID 83191927) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.

Molecular Properties

Compound Name4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
PubChem CID83191927
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESCC(C)(C)C1CCC(c2noc(C3CSCC3O)n2)CC1
InChIInChI=1S/C16H26N2O2S/c1-16(2,3)11-6-4-10(5-7-11)14-17-15(20-18-14)12-8-21-9-13(12)19/h10-13,19H,4-9H2,1-3H3
InChIKeyVLQAQOVSPLGNBE-UHFFFAOYSA-N
XLogP3.58
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200871
4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200552
4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-ethylthiolan-3-amine
CID 83201313
4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methylthiolan-3-amine
CID 83201312
(3R,5S)-5-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911324
(3S,5S)-5-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912360
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201621
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83191926
4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)thiolan-3-amine
CID 83200734
4-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-N-propylthiolan-3-amine
CID 83201545
N-methyl-4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83201490
3-cyclopropyl-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63721270

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The IUPAC name of 4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (CID 83191927) is 4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.
What is the SMILES notation for 4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The canonical SMILES for 4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is CC(C)(C)C1CCC(c2noc(C3CSCC3O)n2)CC1.
What is the InChIKey of 4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The InChIKey is VLQAQOVSPLGNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-16(2,3)11-6-4-10(5-7-11)14-17-15(20-18-14)12-8-21-9-13(12)19/h10-13,19H,4-9H2,1-3H3.
What are the key properties of 4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol has a molecular weight of 310.46 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is sourced from PubChem (CID 83191927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).