2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile

C13H16N2S2 — CID 113385606

IUPAC2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile
SMILESCSc1cccc(NCC2CCCS2)c1C#N
InChIInChI=1S/C13H16N2S2/c1-16-13-6-2-5-12(11(13)8-14)15-9-10-4-3-7-17-10/h2,5-6,10,15H,3-4,7,9H2,1H3
InChIKeyBNTAHFYPWTYJCG-UHFFFAOYSA-N
MW264.42 g/mol
LogP3.59
Rot. Bonds4

About 2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile

2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile (PubChem CID 113385606) has the molecular formula C13H16N2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile
PubChem CID113385606
Molecular FormulaC13H16N2S2
Molecular Weight264.42 g/mol
Exact Mass264.08
IUPAC Name2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile
SMILESCSc1cccc(NCC2CCCS2)c1C#N
InChIInChI=1S/C13H16N2S2/c1-16-13-6-2-5-12(11(13)8-14)15-9-10-4-3-7-17-10/h2,5-6,10,15H,3-4,7,9H2,1H3
InChIKeyBNTAHFYPWTYJCG-UHFFFAOYSA-N
XLogP3.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-(thian-2-ylmethylamino)benzonitrile
CID 80601183
2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile
CID 113385999
2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile
CID 113385489
2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile
CID 107296228
3-amino-4-(thiolan-2-ylmethylamino)benzonitrile
CID 80585174
2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile
CID 106173597
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
CID 114149581
2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile
CID 106261258
2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113457810
2-[(2-methyloxolan-3-yl)amino]-6-methylsulfanylbenzonitrile
CID 113385616
methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate
CID 114283806
2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid
CID 113385423

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile?
The IUPAC name of 2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile (CID 113385606) is 2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile?
The canonical SMILES for 2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile is CSc1cccc(NCC2CCCS2)c1C#N.
What is the InChIKey of 2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile?
The InChIKey is BNTAHFYPWTYJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-16-13-6-2-5-12(11(13)8-14)15-9-10-4-3-7-17-10/h2,5-6,10,15H,3-4,7,9H2,1H3.
What are the key properties of 2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile?
2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile has a molecular weight of 264.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 113385606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).