3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol

C18H26O2S — CID 171963326

IUPAC3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCC(C)(C)Oc1ccc(C2(O)CC3CCCC(C2)S3)cc1
InChIInChI=1S/C18H26O2S/c1-17(2,3)20-14-9-7-13(8-10-14)18(19)11-15-5-4-6-16(12-18)21-15/h7-10,15-16,19H,4-6,11-12H2,1-3H3
InChIKeyARNVDDMZGDLURZ-UHFFFAOYSA-N
MW306.47 g/mol
LogP4.50
Rot. Bonds2

About 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol

3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171963326) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171963326
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCC(C)(C)Oc1ccc(C2(O)CC3CCCC(C2)S3)cc1
InChIInChI=1S/C18H26O2S/c1-17(2,3)20-14-9-7-13(8-10-14)18(19)11-15-5-4-6-16(12-18)21-15/h7-10,15-16,19H,4-6,11-12H2,1-3H3
InChIKeyARNVDDMZGDLURZ-UHFFFAOYSA-N
XLogP4.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171963326) is 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol is CC(C)(C)Oc1ccc(C2(O)CC3CCCC(C2)S3)cc1.
What is the InChIKey of 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is ARNVDDMZGDLURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2S/c1-17(2,3)20-14-9-7-13(8-10-14)18(19)11-15-5-4-6-16(12-18)21-15/h7-10,15-16,19H,4-6,11-12H2,1-3H3.
What are the key properties of 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 306.47 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171963326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).