4-(1,3-thiazinan-2-yl)benzonitrile

C11H12N2S — CID 66218756

IUPAC4-(1,3-thiazinan-2-yl)benzonitrile
SMILESN#Cc1ccc(C2NCCCS2)cc1
InChIInChI=1S/C11H12N2S/c12-8-9-2-4-10(5-3-9)11-13-6-1-7-14-11/h2-5,11,13H,1,6-7H2
InChIKeySTQGAOJNELWTTQ-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.28
Rot. Bonds1

About 4-(1,3-thiazinan-2-yl)benzonitrile

4-(1,3-thiazinan-2-yl)benzonitrile (PubChem CID 66218756) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 4-(1,3-thiazinan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(1,3-thiazinan-2-yl)benzonitrile
PubChem CID66218756
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name4-(1,3-thiazinan-2-yl)benzonitrile
SMILESN#Cc1ccc(C2NCCCS2)cc1
InChIInChI=1S/C11H12N2S/c12-8-9-2-4-10(5-3-9)11-13-6-1-7-14-11/h2-5,11,13H,1,6-7H2
InChIKeySTQGAOJNELWTTQ-UHFFFAOYSA-N
XLogP2.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazinan-2-yl)benzonitrile?
The IUPAC name of 4-(1,3-thiazinan-2-yl)benzonitrile (CID 66218756) is 4-(1,3-thiazinan-2-yl)benzonitrile.
What is the SMILES notation for 4-(1,3-thiazinan-2-yl)benzonitrile?
The canonical SMILES for 4-(1,3-thiazinan-2-yl)benzonitrile is N#Cc1ccc(C2NCCCS2)cc1.
What is the InChIKey of 4-(1,3-thiazinan-2-yl)benzonitrile?
The InChIKey is STQGAOJNELWTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c12-8-9-2-4-10(5-3-9)11-13-6-1-7-14-11/h2-5,11,13H,1,6-7H2.
What are the key properties of 4-(1,3-thiazinan-2-yl)benzonitrile?
4-(1,3-thiazinan-2-yl)benzonitrile has a molecular weight of 204.30 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazinan-2-yl)benzonitrile is sourced from PubChem (CID 66218756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).