4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile

C12H11N3O2S — CID 104530048

IUPAC4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(N2CCS(=O)(=O)CC2)cc1C#N
InChIInChI=1S/C12H11N3O2S/c13-8-10-1-2-12(7-11(10)9-14)15-3-5-18(16,17)6-4-15/h1-2,7H,3-6H2
InChIKeyJLDNPRCSDSHGFP-UHFFFAOYSA-N
MW261.31 g/mol
LogP0.66
Rot. Bonds1

About 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile

4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile (PubChem CID 104530048) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile
PubChem CID104530048
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(N2CCS(=O)(=O)CC2)cc1C#N
InChIInChI=1S/C12H11N3O2S/c13-8-10-1-2-12(7-11(10)9-14)15-3-5-18(16,17)6-4-15/h1-2,7H,3-6H2
InChIKeyJLDNPRCSDSHGFP-UHFFFAOYSA-N
XLogP0.66
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile
CID 21029583
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 103739592
4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile
CID 107796090
carbon dioxide;4-(4-methylphenyl)-1,4-thiazinane 1,1-dioxide
CID 160755106
5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylaniline
CID 43164169
4-(3-tert-butylazetidin-1-yl)benzene-1,2-dicarbonitrile
CID 114002357
CID 59943453
CID 59943453
4-(azetidin-1-yl)-2-methylbenzonitrile
CID 126980528
2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 113323967
5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorobenzoic acid
CID 60828020
2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile
CID 79019443

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile (CID 104530048) is 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile is N#Cc1ccc(N2CCS(=O)(=O)CC2)cc1C#N.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile?
The InChIKey is JLDNPRCSDSHGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c13-8-10-1-2-12(7-11(10)9-14)15-3-5-18(16,17)6-4-15/h1-2,7H,3-6H2.
What are the key properties of 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile?
4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile has a molecular weight of 261.31 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 104530048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).