1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one

C13H19NOS — CID 82164528

IUPAC1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(SCCN(C)C)cc1
InChIInChI=1S/C13H19NOS/c1-4-13(15)11-5-7-12(8-6-11)16-10-9-14(2)3/h5-8H,4,9-10H2,1-3H3
InChIKeyUGFWZLXBYTVBCK-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.93
Rot. Bonds6

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

1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one (PubChem CID 82164528) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one
PubChem CID82164528
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(SCCN(C)C)cc1
InChIInChI=1S/C13H19NOS/c1-4-13(15)11-5-7-12(8-6-11)16-10-9-14(2)3/h5-8H,4,9-10H2,1-3H3
InChIKeyUGFWZLXBYTVBCK-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one (CID 82164528) is 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one is CCC(=O)c1ccc(SCCN(C)C)cc1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one?
The InChIKey is UGFWZLXBYTVBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-4-13(15)11-5-7-12(8-6-11)16-10-9-14(2)3/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one?
1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one has a molecular weight of 237.37 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]propan-1-one is sourced from PubChem (CID 82164528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).