2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile

C9H10N2O2S — CID 81207794

IUPAC2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile
SMILESCOc1ccc(N)c(S(=O)CC#N)c1
InChIInChI=1S/C9H10N2O2S/c1-13-7-2-3-8(11)9(6-7)14(12)5-4-10/h2-3,6H,5,11H2,1H3
InChIKeyCDUDUDRBFSDODK-UHFFFAOYSA-N
MW210.26 g/mol
LogP0.91
Rot. Bonds3

About 2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile

2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile (PubChem CID 81207794) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile.

Molecular Properties

Compound Name2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile
PubChem CID81207794
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile
SMILESCOc1ccc(N)c(S(=O)CC#N)c1
InChIInChI=1S/C9H10N2O2S/c1-13-7-2-3-8(11)9(6-7)14(12)5-4-10/h2-3,6H,5,11H2,1H3
InChIKeyCDUDUDRBFSDODK-UHFFFAOYSA-N
XLogP0.91
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 50.91
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

2-(3-fluoropropylsulfinyl)-4-methoxyaniline
CID 81207384
4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 81207543
4-methoxy-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81207791
2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline
CID 81207464
4-methoxy-2-(phenylmethoxymethylsulfinyl)aniline
CID 102941211
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81201044
4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline
CID 106735808
4-methoxy-2-(3-phenylpropylsulfinyl)aniline
CID 81206569
4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81207055
4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline
CID 81207462
4-methoxy-2-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline
CID 81207535
2-(2-amino-5-methoxyphenyl)sulfinyl-N-cyclopropyl-N-ethylacetamide
CID 81206811

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile?
The IUPAC name of 2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile (CID 81207794) is 2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile.
What is the SMILES notation for 2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile?
The canonical SMILES for 2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile is COc1ccc(N)c(S(=O)CC#N)c1.
What is the InChIKey of 2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile?
The InChIKey is CDUDUDRBFSDODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-13-7-2-3-8(11)9(6-7)14(12)5-4-10/h2-3,6H,5,11H2,1H3.
What are the key properties of 2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile?
2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile has a molecular weight of 210.26 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile is sourced from PubChem (CID 81207794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).