3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol

C17H22OS — CID 171962086

IUPAC3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESC=C(C)c1ccc(C2(O)CC3CCCC(C2)S3)cc1
InChIInChI=1S/C17H22OS/c1-12(2)13-6-8-14(9-7-13)17(18)10-15-4-3-5-16(11-17)19-15/h6-9,15-16,18H,1,3-5,10-11H2,2H3
InChIKeyVYARLSHWFUWTAB-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.36
Rot. Bonds2

About 3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol

3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171962086) has the molecular formula C17H22OS and a molecular weight of 274.43 g/mol. Its IUPAC name is 3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171962086
Molecular FormulaC17H22OS
Molecular Weight274.43 g/mol
Exact Mass274.14
IUPAC Name3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESC=C(C)c1ccc(C2(O)CC3CCCC(C2)S3)cc1
InChIInChI=1S/C17H22OS/c1-12(2)13-6-8-14(9-7-13)17(18)10-15-4-3-5-16(11-17)19-15/h6-9,15-16,18H,1,3-5,10-11H2,2H3
InChIKeyVYARLSHWFUWTAB-UHFFFAOYSA-N
XLogP4.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171962086) is 3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol is C=C(C)c1ccc(C2(O)CC3CCCC(C2)S3)cc1.
What is the InChIKey of 3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is VYARLSHWFUWTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22OS/c1-12(2)13-6-8-14(9-7-13)17(18)10-15-4-3-5-16(11-17)19-15/h6-9,15-16,18H,1,3-5,10-11H2,2H3.
What are the key properties of 3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 274.43 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171962086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).