4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile

C14H18N2O3S — CID 43581427

IUPAC4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C14H18N2O3S/c15-12-13-2-4-14(5-3-13)19-9-1-6-16-7-10-20(17,18)11-8-16/h2-5H,1,6-11H2
InChIKeyWNFDESYUFTXDQX-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.06
Rot. Bonds5

About 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile

4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile (PubChem CID 43581427) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
PubChem CID43581427
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C14H18N2O3S/c15-12-13-2-4-14(5-3-13)19-9-1-6-16-7-10-20(17,18)11-8-16/h2-5H,1,6-11H2
InChIKeyWNFDESYUFTXDQX-UHFFFAOYSA-N
XLogP1.06
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Almokalant
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Ucl-2138
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2-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-ethanesulfonic acid amide
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4-(1-Methylpiperidin-4-yloxy)benzonitrile
CID 11458595
4-(1-Methylsulfonylpiperidin-4-yl)oxybenzonitrile
CID 53551060
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CID 53553593
4-(1-Ethylsulfonylpiperidin-4-yl)oxybenzonitrile
CID 53559265
4-(1-Propylsulfonylpiperidin-4-yl)oxybenzonitrile
CID 53588301
4-[2-[(1,1-Dioxothiolan-3-yl)methyl-methylamino]ethoxy]benzonitrile
CID 72003113
4-[2-Hydroxy-3-(4-thiomorpholinyl)propoxy]-benzonitrile
CID 15158821

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile?
The IUPAC name of 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile (CID 43581427) is 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile is N#Cc1ccc(OCCCN2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile?
The InChIKey is WNFDESYUFTXDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c15-12-13-2-4-14(5-3-13)19-9-1-6-16-7-10-20(17,18)11-8-16/h2-5H,1,6-11H2.
What are the key properties of 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile?
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile has a molecular weight of 294.38 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile is sourced from PubChem (CID 43581427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).