(3R)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine-3-carbonitrile

C11H12N2S — CID 131092083

IUPAC(3R)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine-3-carbonitrile
SMILESCC1(C)Sc2ccccc2N[C@@H]1C#N
InChIInChI=1S/C11H12N2S/c1-11(2)10(7-12)13-8-5-3-4-6-9(8)14-11/h3-6,10,13H,1-2H3/t10-/m1/s1
InChIKeyQJUVDRHSXWJZPT-SNVBAGLBSA-N
MW204.30 g/mol
LogP2.87
Rot. Bonds

About (3R)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine-3-carbonitrile

(3R)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine-3-carbonitrile (PubChem CID 131092083) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is (3R)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name(3R)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine-3-carbonitrile
PubChem CID131092083
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name(3R)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine-3-carbonitrile
SMILESCC1(C)Sc2ccccc2N[C@@H]1C#N
InChIInChI=1S/C11H12N2S/c1-11(2)10(7-12)13-8-5-3-4-6-9(8)14-11/h3-6,10,13H,1-2H3/t10-/m1/s1
InChIKeyQJUVDRHSXWJZPT-SNVBAGLBSA-N
XLogP2.87
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2,2,3-trimethyl-3,4-dihydro-1,4-benzothiazine
CID 177471247
2-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,4-benzoxazine-3-carbonitrile
CID 22752475
2,2-dimethyl-4,5-dihydro-3H-1,5-benzothiazepin-3-amine
CID 90037239
2,2-dimethyl-4H-1,4-benzothiazin-3-one
CID 13293492
ethane;10H-phenothiazine
CID 90730014
(2E)-2-(2,2-dimethyl-3,5-dihydro-1,5-benzothiazepin-4-ylidene)propanenitrile
CID 820293
2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane
CID 91078039
(2S)-2-[(2R)-2,3-dihydro-1,3-benzothiazol-2-yl]-2,3-dihydro-1,3-benzothiazole
CID 92543565
ethane;2-methyl-2,3-dihydro-1,3-benzothiazole
CID 145235335
4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]
CID 778034
(2R)-2-phenyl-2,3-dihydro-1,3-benzothiazole
CID 92935373
5-bromo-3,3-dimethyl-1,2-dihydroindole-2-carbonitrile
CID 170163156

Frequently Asked Questions

What is the IUPAC name of (3R)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine-3-carbonitrile?
The IUPAC name of (3R)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine-3-carbonitrile (CID 131092083) is (3R)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine-3-carbonitrile.
What is the SMILES notation for (3R)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine-3-carbonitrile?
The canonical SMILES for (3R)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine-3-carbonitrile is CC1(C)Sc2ccccc2N[C@@H]1C#N.
What is the InChIKey of (3R)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine-3-carbonitrile?
The InChIKey is QJUVDRHSXWJZPT-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12N2S/c1-11(2)10(7-12)13-8-5-3-4-6-9(8)14-11/h3-6,10,13H,1-2H3/t10-/m1/s1.
What are the key properties of (3R)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine-3-carbonitrile?
(3R)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine-3-carbonitrile has a molecular weight of 204.30 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine-3-carbonitrile is sourced from PubChem (CID 131092083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).