4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile

C14H20N2S — CID 131976859

IUPAC4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile
SMILESCS1(C)CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C14H20N2S/c1-17(2)9-7-16(8-10-17)12-14-5-3-13(11-15)4-6-14/h3-6H,7-10,12H2,1-2H3
InChIKeyREZVZVNHQZZMDK-UHFFFAOYSA-N
MW248.40 g/mol
LogP2.44
Rot. Bonds2

About 4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile

4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile (PubChem CID 131976859) has the molecular formula C14H20N2S and a molecular weight of 248.40 g/mol. Its IUPAC name is 4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile
PubChem CID131976859
Molecular FormulaC14H20N2S
Molecular Weight248.40 g/mol
Exact Mass248.13
IUPAC Name4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile
SMILESCS1(C)CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C14H20N2S/c1-17(2)9-7-16(8-10-17)12-14-5-3-13(11-15)4-6-14/h3-6H,7-10,12H2,1-2H3
InChIKeyREZVZVNHQZZMDK-UHFFFAOYSA-N
XLogP2.44
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile (CID 131976859) is 4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile is CS1(C)CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile?
The InChIKey is REZVZVNHQZZMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-17(2)9-7-16(8-10-17)12-14-5-3-13(11-15)4-6-14/h3-6H,7-10,12H2,1-2H3.
What are the key properties of 4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile?
4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile has a molecular weight of 248.40 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile is sourced from PubChem (CID 131976859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).