2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile

C14H18N2S2 — CID 107296228

IUPAC2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile
SMILESCCSc1cccc(NCC2CCSC2)c1C#N
InChIInChI=1S/C14H18N2S2/c1-2-18-14-5-3-4-13(12(14)8-15)16-9-11-6-7-17-10-11/h3-5,11,16H,2,6-7,9-10H2,1H3
InChIKeyYSKRHLKXQPVDTL-UHFFFAOYSA-N
MW278.45 g/mol
LogP3.84
Rot. Bonds5

About 2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile

2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile (PubChem CID 107296228) has the molecular formula C14H18N2S2 and a molecular weight of 278.45 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile
PubChem CID107296228
Molecular FormulaC14H18N2S2
Molecular Weight278.45 g/mol
Exact Mass278.09
IUPAC Name2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile
SMILESCCSc1cccc(NCC2CCSC2)c1C#N
InChIInChI=1S/C14H18N2S2/c1-2-18-14-5-3-4-13(12(14)8-15)16-9-11-6-7-17-10-11/h3-5,11,16H,2,6-7,9-10H2,1H3
InChIKeyYSKRHLKXQPVDTL-UHFFFAOYSA-N
XLogP3.84
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile
CID 106011541
3-(thiolan-3-ylmethylamino)pyridine-2-carbonitrile
CID 107296225
2-ethylsulfanyl-6-(piperidin-4-ylamino)benzonitrile
CID 113385991
2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile
CID 114400094
2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 104594365
2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile
CID 113385606
2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile
CID 113385998
2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide
CID 107296337
2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile
CID 114546570
2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
CID 113385947
2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 106034672
2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105144

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile (CID 107296228) is 2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile is CCSc1cccc(NCC2CCSC2)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile?
The InChIKey is YSKRHLKXQPVDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S2/c1-2-18-14-5-3-4-13(12(14)8-15)16-9-11-6-7-17-10-11/h3-5,11,16H,2,6-7,9-10H2,1H3.
What are the key properties of 2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile?
2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile has a molecular weight of 278.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 107296228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).