1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone

C14H21NOS — CID 82054341

IUPAC1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1ccc(N(C)C)c(C)c1
InChIInChI=1S/C14H21NOS/c1-5-8-17-10-14(16)12-6-7-13(15(3)4)11(2)9-12/h6-7,9H,5,8,10H2,1-4H3
InChIKeyORKIIZAVRFIMCS-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.39
Rot. Bonds6

About 1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone

1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone (PubChem CID 82054341) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone
PubChem CID82054341
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1ccc(N(C)C)c(C)c1
InChIInChI=1S/C14H21NOS/c1-5-8-17-10-14(16)12-6-7-13(15(3)4)11(2)9-12/h6-7,9H,5,8,10H2,1-4H3
InChIKeyORKIIZAVRFIMCS-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone?
The IUPAC name of 1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone (CID 82054341) is 1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone.
What is the SMILES notation for 1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone?
The canonical SMILES for 1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone is CCCSCC(=O)c1ccc(N(C)C)c(C)c1.
What is the InChIKey of 1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone?
The InChIKey is ORKIIZAVRFIMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-5-8-17-10-14(16)12-6-7-13(15(3)4)11(2)9-12/h6-7,9H,5,8,10H2,1-4H3.
What are the key properties of 1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone?
1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone has a molecular weight of 251.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone is sourced from PubChem (CID 82054341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).