2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-methylbenzonitrile

C15H17NOS — CID 171960423

IUPAC2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(C2(O)CC3CCC(C2)S3)c1
InChIInChI=1S/C15H17NOS/c1-10-2-3-11(9-16)14(6-10)15(17)7-12-4-5-13(8-15)18-12/h2-3,6,12-13,17H,4-5,7-8H2,1H3
InChIKeyCOLGCYGZMVAGGH-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.11
Rot. Bonds1

About 2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-methylbenzonitrile

2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-methylbenzonitrile (PubChem CID 171960423) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-methylbenzonitrile
PubChem CID171960423
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(C2(O)CC3CCC(C2)S3)c1
InChIInChI=1S/C15H17NOS/c1-10-2-3-11(9-16)14(6-10)15(17)7-12-4-5-13(8-15)18-12/h2-3,6,12-13,17H,4-5,7-8H2,1H3
InChIKeyCOLGCYGZMVAGGH-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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Related Compounds

3-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-2-methylbenzonitrile
CID 171960523
4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171960782
3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171958953
2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile
CID 171953896
3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171958748
tert-butyl 3-(2-cyano-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960443
2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile
CID 106835908
2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile
CID 62301953
2-(4-tert-butylpiperidin-1-yl)-4-methylbenzonitrile
CID 63510324
5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile
CID 171954303
3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171963814
4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171954047

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-methylbenzonitrile?
The IUPAC name of 2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-methylbenzonitrile (CID 171960423) is 2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-methylbenzonitrile.
What is the SMILES notation for 2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-methylbenzonitrile?
The canonical SMILES for 2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-methylbenzonitrile is Cc1ccc(C#N)c(C2(O)CC3CCC(C2)S3)c1.
What is the InChIKey of 2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-methylbenzonitrile?
The InChIKey is COLGCYGZMVAGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-10-2-3-11(9-16)14(6-10)15(17)7-12-4-5-13(8-15)18-12/h2-3,6,12-13,17H,4-5,7-8H2,1H3.
What are the key properties of 2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-methylbenzonitrile?
2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-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 2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-methylbenzonitrile is sourced from PubChem (CID 171960423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).