3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile

C17H19NOS — CID 171939904

IUPAC3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
SMILESCc1cc(C#N)cc(C)c1C(=O)C1CC2CCC(C1)S2
InChIInChI=1S/C17H19NOS/c1-10-5-12(9-18)6-11(2)16(10)17(19)13-7-14-3-4-15(8-13)20-14/h5-6,13-15H,3-4,7-8H2,1-2H3
InChIKeyJIBQWAZZDMKCLP-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.03
Rot. Bonds2

About 3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile

3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile (PubChem CID 171939904) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
PubChem CID171939904
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
SMILESCc1cc(C#N)cc(C)c1C(=O)C1CC2CCC(C1)S2
InChIInChI=1S/C17H19NOS/c1-10-5-12(9-18)6-11(2)16(10)17(19)13-7-14-3-4-15(8-13)20-14/h5-6,13-15H,3-4,7-8H2,1-2H3
InChIKeyJIBQWAZZDMKCLP-UHFFFAOYSA-N
XLogP4.03
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The IUPAC name of 3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile (CID 171939904) is 3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile is Cc1cc(C#N)cc(C)c1C(=O)C1CC2CCC(C1)S2.
What is the InChIKey of 3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The InChIKey is JIBQWAZZDMKCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-10-5-12(9-18)6-11(2)16(10)17(19)13-7-14-3-4-15(8-13)20-14/h5-6,13-15H,3-4,7-8H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile has a molecular weight of 285.41 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)benzonitrile is sourced from PubChem (CID 171939904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).