1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone

C13H19NOS — CID 58668117

IUPAC1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone
SMILESCC(C)SCC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H19NOS/c1-10(2)16-9-13(15)11-5-7-12(8-6-11)14(3)4/h5-8,10H,9H2,1-4H3
InChIKeyFBRVXSQNHAEKDO-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.08
Rot. Bonds5

About 1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone

1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone (PubChem CID 58668117) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone
PubChem CID58668117
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone
SMILESCC(C)SCC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H19NOS/c1-10(2)16-9-13(15)11-5-7-12(8-6-11)14(3)4/h5-8,10H,9H2,1-4H3
InChIKeyFBRVXSQNHAEKDO-UHFFFAOYSA-N
XLogP3.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)-2-propan-2-ylsulfanylethanone
CID 60885588
1-[4-(dimethylamino)phenyl]-3-[[4-[4-(dimethylamino)phenyl]-4-oxobutan-2-yl]-methylamino]butan-1-one
CID 57211364
1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone
CID 65134221
1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 65134393
[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide
CID 87971438
4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid
CID 23090325
2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone
CID 65134851
4-(dimethylamino)-N-propan-2-ylbenzamide
CID 18712040
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propan-1-one
CID 58678925
4-(dimethylamino)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 113344177
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone (CID 58668117) is 1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone is CC(C)SCC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone?
The InChIKey is FBRVXSQNHAEKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-10(2)16-9-13(15)11-5-7-12(8-6-11)14(3)4/h5-8,10H,9H2,1-4H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone?
1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone has a molecular weight of 237.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone is sourced from PubChem (CID 58668117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).