2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile

C14H18N2O2S — CID 60584902

IUPAC2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCCN2CCS(=O)CC2)cc1
InChIInChI=1S/C14H18N2O2S/c15-6-5-13-1-3-14(4-2-13)18-10-7-16-8-11-19(17)12-9-16/h1-4H,5,7-12H2
InChIKeyFOJHQRSVSSHDLJ-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.20
Rot. Bonds5

About 2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile

2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile (PubChem CID 60584902) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile
PubChem CID60584902
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCCN2CCS(=O)CC2)cc1
InChIInChI=1S/C14H18N2O2S/c15-6-5-13-1-3-14(4-2-13)18-10-7-16-8-11-19(17)12-9-16/h1-4H,5,7-12H2
InChIKeyFOJHQRSVSSHDLJ-UHFFFAOYSA-N
XLogP1.20
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile
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2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile
CID 43586007
2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 63609172
2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 62928760
2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile
CID 115688495
2-[4-[2-(2-oxo-1-pyridinyl)ethoxy]phenyl]acetonitrile
CID 43289160
3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76909708
2-[4-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethoxy]phenyl]acetonitrile
CID 79497204
2-[4-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]phenyl]acetonitrile
CID 80579298
2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile
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CID 43243668

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile (CID 60584902) is 2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile is N#CCc1ccc(OCCN2CCS(=O)CC2)cc1.
What is the InChIKey of 2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile?
The InChIKey is FOJHQRSVSSHDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c15-6-5-13-1-3-14(4-2-13)18-10-7-16-8-11-19(17)12-9-16/h1-4H,5,7-12H2.
What are the key properties of 2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile?
2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile has a molecular weight of 278.38 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 60584902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).