5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile

C12H15N3O2S2 — CID 66382393

IUPAC5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile
SMILESCS(=O)(=O)C1CSCCN1c1ccc(N)cc1C#N
InChIInChI=1S/C12H15N3O2S2/c1-19(16,17)12-8-18-5-4-15(12)11-3-2-10(14)6-9(11)7-13/h2-3,6,12H,4-5,8,14H2,1H3
InChIKeyBWUNYLGIVXMPCJ-UHFFFAOYSA-N
MW297.41 g/mol
LogP1.06
Rot. Bonds2

About 5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile

5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile (PubChem CID 66382393) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile
PubChem CID66382393
Molecular FormulaC12H15N3O2S2
Molecular Weight297.41 g/mol
Exact Mass297.06
IUPAC Name5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile
SMILESCS(=O)(=O)C1CSCCN1c1ccc(N)cc1C#N
InChIInChI=1S/C12H15N3O2S2/c1-19(16,17)12-8-18-5-4-15(12)11-3-2-10(14)6-9(11)7-13/h2-3,6,12H,4-5,8,14H2,1H3
InChIKeyBWUNYLGIVXMPCJ-UHFFFAOYSA-N
XLogP1.06
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile
CID 66382873
4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66382315
2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile
CID 107927610
5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 66383352
4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 113315817
2-(3-methylsulfonylthiomorpholin-4-yl)-5-nitrobenzaldehyde
CID 66382988
2-(3-methylsulfonylthiomorpholin-4-yl)-1,3-benzothiazol-6-amine
CID 66382584
1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine
CID 66382401
4-(3-methylsulfonylthiomorpholin-4-yl)quinazolin-6-amine
CID 66382775
[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 66372294
3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline
CID 80850470
3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 77135830

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile?
The IUPAC name of 5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile (CID 66382393) is 5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile.
What is the SMILES notation for 5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile?
The canonical SMILES for 5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile is CS(=O)(=O)C1CSCCN1c1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile?
The InChIKey is BWUNYLGIVXMPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-19(16,17)12-8-18-5-4-15(12)11-3-2-10(14)6-9(11)7-13/h2-3,6,12H,4-5,8,14H2,1H3.
What are the key properties of 5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile?
5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile has a molecular weight of 297.41 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile is sourced from PubChem (CID 66382393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).