3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile

C14H18N2OS — CID 115247904

IUPAC3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile
SMILESCCSc1ccc(N(C)CC2(C#N)COC2)cc1
InChIInChI=1S/C14H18N2OS/c1-3-18-13-6-4-12(5-7-13)16(2)9-14(8-15)10-17-11-14/h4-7H,3,9-11H2,1-2H3
InChIKeyRUTFPGNAHHOJCY-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.77
Rot. Bonds5

About 3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile

3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile (PubChem CID 115247904) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile
PubChem CID115247904
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile
SMILESCCSc1ccc(N(C)CC2(C#N)COC2)cc1
InChIInChI=1S/C14H18N2OS/c1-3-18-13-6-4-12(5-7-13)16(2)9-14(8-15)10-17-11-14/h4-7H,3,9-11H2,1-2H3
InChIKeyRUTFPGNAHHOJCY-UHFFFAOYSA-N
XLogP2.77
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile
CID 115247842
3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile
CID 115247791
3-[[2,3-dihydro-1H-inden-5-yl(methyl)amino]methyl]oxetane-3-carbonitrile
CID 115247864
3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile
CID 115247900
3-[[methyl(1H-pyrrol-2-yl)amino]methyl]oxetane-3-carbonitrile
CID 115247892
3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile
CID 116922296
1-[(N-methyl-4-phenylanilino)methyl]cyclopropane-1-carbonitrile
CID 115242095
3-[[(4-chlorophenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248060
2-(4-ethylsulfanyl-N-methylanilino)ethanol
CID 115216147
4-ethylsulfanyl-N-(methoxymethyl)-N-methylaniline
CID 115258403
3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile
CID 115247896
3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248057

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile (CID 115247904) is 3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile is CCSc1ccc(N(C)CC2(C#N)COC2)cc1.
What is the InChIKey of 3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile?
The InChIKey is RUTFPGNAHHOJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-3-18-13-6-4-12(5-7-13)16(2)9-14(8-15)10-17-11-14/h4-7H,3,9-11H2,1-2H3.
What are the key properties of 3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile?
3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile has a molecular weight of 262.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115247904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).