2-amino-2-(4-methylsulfanylphenyl)acetaldehyde

C9H11NOS — CID 116939067

IUPAC2-amino-2-(4-methylsulfanylphenyl)acetaldehyde
SMILESCSc1ccc(C(N)C=O)cc1
InChIInChI=1S/C9H11NOS/c1-12-8-4-2-7(3-5-8)9(10)6-11/h2-6,9H,10H2,1H3
InChIKeyOKDYBMQFAXFZDS-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.61
Rot. Bonds3

About 2-amino-2-(4-methylsulfanylphenyl)acetaldehyde

2-amino-2-(4-methylsulfanylphenyl)acetaldehyde (PubChem CID 116939067) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-amino-2-(4-methylsulfanylphenyl)acetaldehyde.

Molecular Properties

Compound Name2-amino-2-(4-methylsulfanylphenyl)acetaldehyde
PubChem CID116939067
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name2-amino-2-(4-methylsulfanylphenyl)acetaldehyde
SMILESCSc1ccc(C(N)C=O)cc1
InChIInChI=1S/C9H11NOS/c1-12-8-4-2-7(3-5-8)9(10)6-11/h2-6,9H,10H2,1H3
InChIKeyOKDYBMQFAXFZDS-UHFFFAOYSA-N
XLogP1.61
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-methylsulfanylphenyl)acetaldehyde?
The IUPAC name of 2-amino-2-(4-methylsulfanylphenyl)acetaldehyde (CID 116939067) is 2-amino-2-(4-methylsulfanylphenyl)acetaldehyde.
What is the SMILES notation for 2-amino-2-(4-methylsulfanylphenyl)acetaldehyde?
The canonical SMILES for 2-amino-2-(4-methylsulfanylphenyl)acetaldehyde is CSc1ccc(C(N)C=O)cc1.
What is the InChIKey of 2-amino-2-(4-methylsulfanylphenyl)acetaldehyde?
The InChIKey is OKDYBMQFAXFZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-12-8-4-2-7(3-5-8)9(10)6-11/h2-6,9H,10H2,1H3.
What are the key properties of 2-amino-2-(4-methylsulfanylphenyl)acetaldehyde?
2-amino-2-(4-methylsulfanylphenyl)acetaldehyde has a molecular weight of 181.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-methylsulfanylphenyl)acetaldehyde is sourced from PubChem (CID 116939067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).