6-benzylsulfanyl-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile

C14H14N2OS2 — CID 22332415

IUPAC6-benzylsulfanyl-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile
SMILESCC1(C)NC(=O)C(C#N)=C(SCc2ccccc2)S1
InChIInChI=1S/C14H14N2OS2/c1-14(2)16-12(17)11(8-15)13(19-14)18-9-10-6-4-3-5-7-10/h3-7H,9H2,1-2H3,(H,16,17)
InChIKeyJWTUKGYUKOPURQ-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.25
Rot. Bonds3

About 6-benzylsulfanyl-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile

6-benzylsulfanyl-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile (PubChem CID 22332415) has the molecular formula C14H14N2OS2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 6-benzylsulfanyl-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile.

Molecular Properties

Compound Name6-benzylsulfanyl-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile
PubChem CID22332415
Molecular FormulaC14H14N2OS2
Molecular Weight290.41 g/mol
Exact Mass290.05
IUPAC Name6-benzylsulfanyl-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile
SMILESCC1(C)NC(=O)C(C#N)=C(SCc2ccccc2)S1
InChIInChI=1S/C14H14N2OS2/c1-14(2)16-12(17)11(8-15)13(19-14)18-9-10-6-4-3-5-7-10/h3-7H,9H2,1-2H3,(H,16,17)
InChIKeyJWTUKGYUKOPURQ-UHFFFAOYSA-N
XLogP3.25
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile?
The IUPAC name of 6-benzylsulfanyl-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile (CID 22332415) is 6-benzylsulfanyl-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile.
What is the SMILES notation for 6-benzylsulfanyl-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile?
The canonical SMILES for 6-benzylsulfanyl-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile is CC1(C)NC(=O)C(C#N)=C(SCc2ccccc2)S1.
What is the InChIKey of 6-benzylsulfanyl-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile?
The InChIKey is JWTUKGYUKOPURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS2/c1-14(2)16-12(17)11(8-15)13(19-14)18-9-10-6-4-3-5-7-10/h3-7H,9H2,1-2H3,(H,16,17).
What are the key properties of 6-benzylsulfanyl-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile?
6-benzylsulfanyl-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile has a molecular weight of 290.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile is sourced from PubChem (CID 22332415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).