3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol

C18H20OS — CID 171963117

IUPAC3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cc2cccc3ccccc23)CC2CCC(C1)S2
InChIInChI=1S/C18H20OS/c19-18(11-15-8-9-16(12-18)20-15)10-14-6-3-5-13-4-1-2-7-17(13)14/h1-7,15-16,19H,8-12H2
InChIKeyPYDPBBNKAASDCZ-UHFFFAOYSA-N
MW284.42 g/mol
LogP4.17
Rot. Bonds2

About 3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol

3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171963117) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is 3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171963117
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cc2cccc3ccccc23)CC2CCC(C1)S2
InChIInChI=1S/C18H20OS/c19-18(11-15-8-9-16(12-18)20-15)10-14-6-3-5-13-4-1-2-7-17(13)14/h1-7,15-16,19H,8-12H2
InChIKeyPYDPBBNKAASDCZ-UHFFFAOYSA-N
XLogP4.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol (CID 171963117) is 3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol is OC1(Cc2cccc3ccccc23)CC2CCC(C1)S2.
What is the InChIKey of 3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is PYDPBBNKAASDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS/c19-18(11-15-8-9-16(12-18)20-15)10-14-6-3-5-13-4-1-2-7-17(13)14/h1-7,15-16,19H,8-12H2.
What are the key properties of 3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol?
3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 284.42 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171963117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).