3-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-2-methylbenzonitrile

C15H17NOS — CID 171960523

IUPAC3-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1C1(O)CC2CCC(C1)S2
InChIInChI=1S/C15H17NOS/c1-10-11(9-16)3-2-4-14(10)15(17)7-12-5-6-13(8-15)18-12/h2-4,12-13,17H,5-8H2,1H3
InChIKeyQXMSMXLJAORMQI-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.11
Rot. Bonds1

About 3-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-2-methylbenzonitrile

3-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-2-methylbenzonitrile (PubChem CID 171960523) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 3-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name3-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-2-methylbenzonitrile
PubChem CID171960523
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name3-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1C1(O)CC2CCC(C1)S2
InChIInChI=1S/C15H17NOS/c1-10-11(9-16)3-2-4-14(10)15(17)7-12-5-6-13(8-15)18-12/h2-4,12-13,17H,5-8H2,1H3
InChIKeyQXMSMXLJAORMQI-UHFFFAOYSA-N
XLogP3.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-2-methylbenzonitrile?
The IUPAC name of 3-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-2-methylbenzonitrile (CID 171960523) is 3-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-2-methylbenzonitrile.
What is the SMILES notation for 3-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-2-methylbenzonitrile?
The canonical SMILES for 3-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-2-methylbenzonitrile is Cc1c(C#N)cccc1C1(O)CC2CCC(C1)S2.
What is the InChIKey of 3-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-2-methylbenzonitrile?
The InChIKey is QXMSMXLJAORMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-10-11(9-16)3-2-4-14(10)15(17)7-12-5-6-13(8-15)18-12/h2-4,12-13,17H,5-8H2,1H3.
What are the key properties of 3-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-2-methylbenzonitrile?
3-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-2-methylbenzonitrile has a molecular weight of 259.37 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-2-methylbenzonitrile is sourced from PubChem (CID 171960523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).