2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile

C12H14N2OS — CID 106494047

IUPAC2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(SCC2CCCO2)cc1N
InChIInChI=1S/C12H14N2OS/c13-7-9-3-4-11(6-12(9)14)16-8-10-2-1-5-15-10/h3-4,6,10H,1-2,5,8,14H2
InChIKeyQWZKOEKPLBTREP-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.41
Rot. Bonds3

About 2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile

2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile (PubChem CID 106494047) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile
PubChem CID106494047
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(SCC2CCCO2)cc1N
InChIInChI=1S/C12H14N2OS/c13-7-9-3-4-11(6-12(9)14)16-8-10-2-1-5-15-10/h3-4,6,10H,1-2,5,8,14H2
InChIKeyQWZKOEKPLBTREP-UHFFFAOYSA-N
XLogP2.41
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(oxolan-2-ylmethylsulfanyl)aniline
CID 43299447
2-amino-5-(oxolan-2-ylmethylsulfanyl)benzamide
CID 106495136
4-(oxan-2-ylmethylsulfanyl)aniline
CID 43299346
3-(oxolan-2-ylmethylsulfanyl)pyridazine-4-carbonitrile
CID 106494343
2-[(4-phenylphenyl)sulfanylmethyl]oxolane
CID 60518989
3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline
CID 106493960
2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide
CID 107279902
1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone
CID 106494659
3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile
CID 65158672
2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile
CID 106494363
2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 106496534
3-[[(2R)-oxolan-2-yl]methylsulfanyl]pyrazin-2-amine
CID 130831521

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile?
The IUPAC name of 2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile (CID 106494047) is 2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile.
What is the SMILES notation for 2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile?
The canonical SMILES for 2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile is N#Cc1ccc(SCC2CCCO2)cc1N.
What is the InChIKey of 2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile?
The InChIKey is QWZKOEKPLBTREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c13-7-9-3-4-11(6-12(9)14)16-8-10-2-1-5-15-10/h3-4,6,10H,1-2,5,8,14H2.
What are the key properties of 2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile?
2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile has a molecular weight of 234.32 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile is sourced from PubChem (CID 106494047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).