3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile

C14H18N2O2S — CID 102883437

IUPAC3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile
SMILESCC1CS(=O)(=O)CCN1C(CC#N)c1ccccc1
InChIInChI=1S/C14H18N2O2S/c1-12-11-19(17,18)10-9-16(12)14(7-8-15)13-5-3-2-4-6-13/h2-6,12,14H,7,9-11H2,1H3
InChIKeySSTMWYPJMPBUDC-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.76
Rot. Bonds3

About 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile

3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile (PubChem CID 102883437) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile
PubChem CID102883437
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile
SMILESCC1CS(=O)(=O)CCN1C(CC#N)c1ccccc1
InChIInChI=1S/C14H18N2O2S/c1-12-11-19(17,18)10-9-16(12)14(7-8-15)13-5-3-2-4-6-13/h2-6,12,14H,7,9-11H2,1H3
InChIKeySSTMWYPJMPBUDC-UHFFFAOYSA-N
XLogP1.76
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide
CID 102883736
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile
CID 102883433
2-(3-fluorophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
CID 102882695
3-(2,6-dimethylmorpholin-4-yl)-3-phenylpropanenitrile
CID 62780582
3-[2-(1-aminoethyl)piperidin-1-yl]-3-phenylpropanenitrile
CID 63256046
3-(3-methylpiperazin-1-yl)-3-phenylpropanenitrile
CID 65449769
(2S)-2-amino-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
CID 102883338
3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile
CID 104976929
1-(2-cyano-1-phenylethyl)piperidine-2-carboxamide
CID 55117539
3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile
CID 116634770
1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(2-methylphenyl)propan-2-amine
CID 102882810
methyl 4-(2-cyano-1-phenylethyl)morpholine-3-carboxylate
CID 104775045

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile?
The IUPAC name of 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile (CID 102883437) is 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile?
The canonical SMILES for 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile is CC1CS(=O)(=O)CCN1C(CC#N)c1ccccc1.
What is the InChIKey of 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile?
The InChIKey is SSTMWYPJMPBUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-12-11-19(17,18)10-9-16(12)14(7-8-15)13-5-3-2-4-6-13/h2-6,12,14H,7,9-11H2,1H3.
What are the key properties of 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile?
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile has a molecular weight of 278.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile is sourced from PubChem (CID 102883437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).