2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile

C17H18N2OS — CID 60935691

IUPAC2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile
SMILESCCSc1ccccc1NCc1ccc(OCC#N)cc1
InChIInChI=1S/C17H18N2OS/c1-2-21-17-6-4-3-5-16(17)19-13-14-7-9-15(10-8-14)20-12-11-18/h3-10,19H,2,12-13H2,1H3
InChIKeyUIYGREBYVARPGC-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.31
Rot. Bonds7

About 2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile

2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile (PubChem CID 60935691) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile
PubChem CID60935691
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile
SMILESCCSc1ccccc1NCc1ccc(OCC#N)cc1
InChIInChI=1S/C17H18N2OS/c1-2-21-17-6-4-3-5-16(17)19-13-14-7-9-15(10-8-14)20-12-11-18/h3-10,19H,2,12-13H2,1H3
InChIKeyUIYGREBYVARPGC-UHFFFAOYSA-N
XLogP4.31
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43762348
4-[(2-ethylsulfanylanilino)methyl]benzamide
CID 60936340
2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
CID 43769041
2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 63011584
2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile
CID 43758770
2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050545
2-[3-[(2-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764488
2-[4-[[(2-hydroxy-1-phenylethyl)amino]methyl]phenoxy]acetonitrile
CID 63182209
5-[(2-ethylsulfanylanilino)methyl]thiophene-2-carbonitrile
CID 113268266
2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 104722812
2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile
CID 43221239
2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile
CID 43764961

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile (CID 60935691) is 2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile is CCSc1ccccc1NCc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile?
The InChIKey is UIYGREBYVARPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-2-21-17-6-4-3-5-16(17)19-13-14-7-9-15(10-8-14)20-12-11-18/h3-10,19H,2,12-13H2,1H3.
What are the key properties of 2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile?
2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile has a molecular weight of 298.41 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 60935691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).