2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile

C11H12N2O2S — CID 84628383

IUPAC2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
SMILESCc1ccc2c(c1)NC(CC#N)CS2(=O)=O
InChIInChI=1S/C11H12N2O2S/c1-8-2-3-11-10(6-8)13-9(4-5-12)7-16(11,14)15/h2-3,6,9,13H,4,7H2,1H3
InChIKeyKJEVUTXWYSMIOU-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.48
Rot. Bonds1

About 2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile

2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile (PubChem CID 84628383) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
PubChem CID84628383
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
SMILESCc1ccc2c(c1)NC(CC#N)CS2(=O)=O
InChIInChI=1S/C11H12N2O2S/c1-8-2-3-11-10(6-8)13-9(4-5-12)7-16(11,14)15/h2-3,6,9,13H,4,7H2,1H3
InChIKeyKJEVUTXWYSMIOU-UHFFFAOYSA-N
XLogP1.48
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84628370
(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanol
CID 84625306
(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanol
CID 84625297
3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile
CID 84639487
3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
CID 84628381
2-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid
CID 84637590
2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile
CID 84633716
(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine
CID 84621691
3-ethyl-7-fluoro-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84625806
2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84639504
3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine
CID 117201791
2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile
CID 84619869

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile?
The IUPAC name of 2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile (CID 84628383) is 2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile?
The canonical SMILES for 2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile is Cc1ccc2c(c1)NC(CC#N)CS2(=O)=O.
What is the InChIKey of 2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile?
The InChIKey is KJEVUTXWYSMIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-8-2-3-11-10(6-8)13-9(4-5-12)7-16(11,14)15/h2-3,6,9,13H,4,7H2,1H3.
What are the key properties of 2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile?
2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile has a molecular weight of 236.30 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile is sourced from PubChem (CID 84628383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).