3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol

C15H20OS — CID 171958748

IUPAC3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCCc1ccccc1C1(O)CC2CCC(C1)S2
InChIInChI=1S/C15H20OS/c1-2-11-5-3-4-6-14(11)15(16)9-12-7-8-13(10-15)17-12/h3-6,12-13,16H,2,7-10H2,1H3
InChIKeyYBMWSYMIXPQFAD-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.49
Rot. Bonds2

About 3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol

3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171958748) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171958748
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCCc1ccccc1C1(O)CC2CCC(C1)S2
InChIInChI=1S/C15H20OS/c1-2-11-5-3-4-6-14(11)15(16)9-12-7-8-13(10-15)17-12/h3-6,12-13,16H,2,7-10H2,1H3
InChIKeyYBMWSYMIXPQFAD-UHFFFAOYSA-N
XLogP3.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol (CID 171958748) is 3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol is CCc1ccccc1C1(O)CC2CCC(C1)S2.
What is the InChIKey of 3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is YBMWSYMIXPQFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-2-11-5-3-4-6-14(11)15(16)9-12-7-8-13(10-15)17-12/h3-6,12-13,16H,2,7-10H2,1H3.
What are the key properties of 3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol?
3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 248.39 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171958748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).