3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile

C13H16N2OS — CID 115247791

IUPAC3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile
SMILESCCSc1ccc(NCC2(C#N)COC2)cc1
InChIInChI=1S/C13H16N2OS/c1-2-17-12-5-3-11(4-6-12)15-8-13(7-14)9-16-10-13/h3-6,15H,2,8-10H2,1H3
InChIKeyKBDKSRPOMBGIBW-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.75
Rot. Bonds5

About 3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile

3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile (PubChem CID 115247791) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile
PubChem CID115247791
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile
SMILESCCSc1ccc(NCC2(C#N)COC2)cc1
InChIInChI=1S/C13H16N2OS/c1-2-17-12-5-3-11(4-6-12)15-8-13(7-14)9-16-10-13/h3-6,15H,2,8-10H2,1H3
InChIKeyKBDKSRPOMBGIBW-UHFFFAOYSA-N
XLogP2.75
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile
CID 115247737
3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247904
3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247759
3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile
CID 116922296
4-(4-ethylsulfanylanilino)butanenitrile
CID 115231467
2-(4-ethylsulfanylanilino)-2-methylpropanenitrile
CID 115129026
3-[[2-(4-ethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248124
3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247782
2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid
CID 116871876
N-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine
CID 115206764
N'-(4-ethylsulfanylphenyl)propane-1,3-diamine
CID 98783323
3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247835

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile (CID 115247791) is 3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile is CCSc1ccc(NCC2(C#N)COC2)cc1.
What is the InChIKey of 3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile?
The InChIKey is KBDKSRPOMBGIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-17-12-5-3-11(4-6-12)15-8-13(7-14)9-16-10-13/h3-6,15H,2,8-10H2,1H3.
What are the key properties of 3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile?
3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile has a molecular weight of 248.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115247791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).