5-(2,2-dimethyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-pyrrole-3-carbonitrile

C12H15N3O3S — CID 71855092

IUPAC5-(2,2-dimethyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-pyrrole-3-carbonitrile
SMILESCC1(C)CN(C(=O)c2cc(C#N)c[nH]2)CCS1(=O)=O
InChIInChI=1S/C12H15N3O3S/c1-12(2)8-15(3-4-19(12,17)18)11(16)10-5-9(6-13)7-14-10/h5,7,14H,3-4,8H2,1-2H3
InChIKeyGDSMDKBCDRCSDH-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.54
Rot. Bonds1

About 5-(2,2-dimethyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-pyrrole-3-carbonitrile

5-(2,2-dimethyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-pyrrole-3-carbonitrile (PubChem CID 71855092) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 5-(2,2-dimethyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(2,2-dimethyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-pyrrole-3-carbonitrile
PubChem CID71855092
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name5-(2,2-dimethyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-pyrrole-3-carbonitrile
SMILESCC1(C)CN(C(=O)c2cc(C#N)c[nH]2)CCS1(=O)=O
InChIInChI=1S/C12H15N3O3S/c1-12(2)8-15(3-4-19(12,17)18)11(16)10-5-9(6-13)7-14-10/h5,7,14H,3-4,8H2,1-2H3
InChIKeyGDSMDKBCDRCSDH-UHFFFAOYSA-N
XLogP0.54
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-(2,2-dimethyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-pyrrole-3-carbonitrile (CID 71855092) is 5-(2,2-dimethyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-(2,2-dimethyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-(2,2-dimethyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-pyrrole-3-carbonitrile is CC1(C)CN(C(=O)c2cc(C#N)c[nH]2)CCS1(=O)=O.
What is the InChIKey of 5-(2,2-dimethyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is GDSMDKBCDRCSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-12(2)8-15(3-4-19(12,17)18)11(16)10-5-9(6-13)7-14-10/h5,7,14H,3-4,8H2,1-2H3.
What are the key properties of 5-(2,2-dimethyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-pyrrole-3-carbonitrile?
5-(2,2-dimethyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 281.34 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 71855092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).