3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol

C17H22O3S — CID 171963077

IUPAC3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESOC1(c2ccc(C3OCCO3)cc2)CC2CCCC(C1)S2
InChIInChI=1S/C17H22O3S/c18-17(10-14-2-1-3-15(11-17)21-14)13-6-4-12(5-7-13)16-19-8-9-20-16/h4-7,14-16,18H,1-3,8-11H2
InChIKeyHLGDEURETZMPRL-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.37
Rot. Bonds2

About 3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol

3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171963077) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171963077
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESOC1(c2ccc(C3OCCO3)cc2)CC2CCCC(C1)S2
InChIInChI=1S/C17H22O3S/c18-17(10-14-2-1-3-15(11-17)21-14)13-6-4-12(5-7-13)16-19-8-9-20-16/h4-7,14-16,18H,1-3,8-11H2
InChIKeyHLGDEURETZMPRL-UHFFFAOYSA-N
XLogP3.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171963077) is 3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol is OC1(c2ccc(C3OCCO3)cc2)CC2CCCC(C1)S2.
What is the InChIKey of 3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is HLGDEURETZMPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c18-17(10-14-2-1-3-15(11-17)21-14)13-6-4-12(5-7-13)16-19-8-9-20-16/h4-7,14-16,18H,1-3,8-11H2.
What are the key properties of 3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 306.43 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171963077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).