2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile

C10H12N2OS — CID 79518067

IUPAC2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile
SMILESCOc1ccc(N)c(SC(C)C#N)c1
InChIInChI=1S/C10H12N2OS/c1-7(6-11)14-10-5-8(13-2)3-4-9(10)12/h3-5,7H,12H2,1-2H3
InChIKeyBTOOFBHXZHQFIG-UHFFFAOYSA-N
MW208.29 g/mol
LogP2.28
Rot. Bonds3

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

2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile (PubChem CID 79518067) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is 2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile.

Molecular Properties

Compound Name2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile
PubChem CID79518067
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile
SMILESCOc1ccc(N)c(SC(C)C#N)c1
InChIInChI=1S/C10H12N2OS/c1-7(6-11)14-10-5-8(13-2)3-4-9(10)12/h3-5,7H,12H2,1-2H3
InChIKeyBTOOFBHXZHQFIG-UHFFFAOYSA-N
XLogP2.28
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.28
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-(2-amino-5-methoxyphenyl)propanenitrile
CID 10464838
4-methoxy-2-(1-phenylethylsulfanyl)aniline
CID 79518054
2-but-3-en-2-ylsulfanyl-4-methoxyaniline
CID 79518217
2-(2-fluoroethylsulfanyl)-4-methoxyaniline
CID 80693918
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 79519175
2-(2-amino-5-methoxyphenyl)sulfanyl-N-cyclopropylpropanamide
CID 79518105
ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate
CID 79511079
4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile
CID 86702709
4-methoxy-2-(2-methylfuran-3-yl)sulfanylaniline
CID 107779499
1-amino-4-methoxy-2-sulfosulfanylbenzene
CID 130155226
2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 79515202
2-cyclopentylsulfanyl-4-methoxyaniline
CID 79518058

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile?
The IUPAC name of 2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile (CID 79518067) is 2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile.
What is the SMILES notation for 2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile?
The canonical SMILES for 2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile is COc1ccc(N)c(SC(C)C#N)c1.
What is the InChIKey of 2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile?
The InChIKey is BTOOFBHXZHQFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c1-7(6-11)14-10-5-8(13-2)3-4-9(10)12/h3-5,7H,12H2,1-2H3.
What are the key properties of 2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile?
2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile has a molecular weight of 208.29 g/mol, XLogP of 2.28, 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)sulfanylpropanenitrile is sourced from PubChem (CID 79518067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).