1-(2-amino-3-propyl-4-sulfanylphenyl)ethanone

C11H15NOS — CID 70447959

IUPAC1-(2-amino-3-propyl-4-sulfanylphenyl)ethanone
SMILESCCCc1c(S)ccc(C(C)=O)c1N
InChIInChI=1S/C11H15NOS/c1-3-4-9-10(14)6-5-8(7(2)13)11(9)12/h5-6,14H,3-4,12H2,1-2H3
InChIKeyBVHNUCBQUVWYAV-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.71
Rot. Bonds3

About 1-(2-amino-3-propyl-4-sulfanylphenyl)ethanone

1-(2-amino-3-propyl-4-sulfanylphenyl)ethanone (PubChem CID 70447959) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 1-(2-amino-3-propyl-4-sulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-amino-3-propyl-4-sulfanylphenyl)ethanone
PubChem CID70447959
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name1-(2-amino-3-propyl-4-sulfanylphenyl)ethanone
SMILESCCCc1c(S)ccc(C(C)=O)c1N
InChIInChI=1S/C11H15NOS/c1-3-4-9-10(14)6-5-8(7(2)13)11(9)12/h5-6,14H,3-4,12H2,1-2H3
InChIKeyBVHNUCBQUVWYAV-UHFFFAOYSA-N
XLogP2.71
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-propyl-4-sulfanylphenyl)ethanone?
The IUPAC name of 1-(2-amino-3-propyl-4-sulfanylphenyl)ethanone (CID 70447959) is 1-(2-amino-3-propyl-4-sulfanylphenyl)ethanone.
What is the SMILES notation for 1-(2-amino-3-propyl-4-sulfanylphenyl)ethanone?
The canonical SMILES for 1-(2-amino-3-propyl-4-sulfanylphenyl)ethanone is CCCc1c(S)ccc(C(C)=O)c1N.
What is the InChIKey of 1-(2-amino-3-propyl-4-sulfanylphenyl)ethanone?
The InChIKey is BVHNUCBQUVWYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-3-4-9-10(14)6-5-8(7(2)13)11(9)12/h5-6,14H,3-4,12H2,1-2H3.
What are the key properties of 1-(2-amino-3-propyl-4-sulfanylphenyl)ethanone?
1-(2-amino-3-propyl-4-sulfanylphenyl)ethanone has a molecular weight of 209.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-propyl-4-sulfanylphenyl)ethanone is sourced from PubChem (CID 70447959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).