2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile

C14H18N2O2S2 — CID 102883409

IUPAC2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
SMILESCCSc1cccc(N2CCS(=O)(=O)CC2C)c1C#N
InChIInChI=1S/C14H18N2O2S2/c1-3-19-14-6-4-5-13(12(14)9-15)16-7-8-20(17,18)10-11(16)2/h4-6,11H,3,7-8,10H2,1-2H3
InChIKeyVPWDXQVXTQGWFK-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.29
Rot. Bonds3

About 2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile

2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile (PubChem CID 102883409) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
PubChem CID102883409
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
SMILESCCSc1cccc(N2CCS(=O)(=O)CC2C)c1C#N
InChIInChI=1S/C14H18N2O2S2/c1-3-19-14-6-4-5-13(12(14)9-15)16-7-8-20(17,18)10-11(16)2/h4-6,11H,3,7-8,10H2,1-2H3
InChIKeyVPWDXQVXTQGWFK-UHFFFAOYSA-N
XLogP2.29
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile (CID 102883409) is 2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile is CCSc1cccc(N2CCS(=O)(=O)CC2C)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile?
The InChIKey is VPWDXQVXTQGWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-3-19-14-6-4-5-13(12(14)9-15)16-7-8-20(17,18)10-11(16)2/h4-6,11H,3,7-8,10H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile?
2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile has a molecular weight of 310.44 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile is sourced from PubChem (CID 102883409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).