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

C13H16N2O2S — CID 107107340

IUPAC3-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
SMILESCc1cccc(C#N)c1N1CCS(=O)(=O)CC1C
InChIInChI=1S/C13H16N2O2S/c1-10-4-3-5-12(8-14)13(10)15-6-7-18(16,17)9-11(15)2/h3-5,11H,6-7,9H2,1-2H3
InChIKeyDNMHJFMKDMCCIP-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.49
Rot. Bonds1

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

3-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile (PubChem CID 107107340) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
PubChem CID107107340
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
SMILESCc1cccc(C#N)c1N1CCS(=O)(=O)CC1C
InChIInChI=1S/C13H16N2O2S/c1-10-4-3-5-12(8-14)13(10)15-6-7-18(16,17)9-11(15)2/h3-5,11H,6-7,9H2,1-2H3
InChIKeyDNMHJFMKDMCCIP-UHFFFAOYSA-N
XLogP1.49
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbonitrile
CID 102883404
5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile
CID 102883397
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile
CID 102883416
4-(6-chloro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885503
2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
CID 102883409
1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid
CID 107106014
3-methyl-2-(2-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 107107004
2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile
CID 107111828
3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile
CID 107111425
[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methanamine
CID 102882640
2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
CID 107106376
2-(2-ethylazepan-1-yl)-3-methylbenzonitrile
CID 107107217

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile?
The IUPAC name of 3-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile (CID 107107340) is 3-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile.
What is the SMILES notation for 3-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile?
The canonical SMILES for 3-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile is Cc1cccc(C#N)c1N1CCS(=O)(=O)CC1C.
What is the InChIKey of 3-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile?
The InChIKey is DNMHJFMKDMCCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-10-4-3-5-12(8-14)13(10)15-6-7-18(16,17)9-11(15)2/h3-5,11H,6-7,9H2,1-2H3.
What are the key properties of 3-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile?
3-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile has a molecular weight of 264.35 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile is sourced from PubChem (CID 107107340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).