1-(4-deuteriocarbonylphenyl)-3-methylsulfanylpropan-2-one

C11H12O2S — CID 59168786

IUPAC1-(4-deuteriocarbonylphenyl)-3-methylsulfanylpropan-2-one
SMILES[2H]C(=O)c1ccc(CC(=O)CSC)cc1
InChIInChI=1S/C11H12O2S/c1-14-8-11(13)6-9-2-4-10(7-12)5-3-9/h2-5,7H,6,8H2,1H3/i7D
InChIKeyKVBYFMFLXVOPBQ-WHRKIXHSSA-N
MW209.29 g/mol
LogP1.97
Rot. Bonds5

About 1-(4-deuteriocarbonylphenyl)-3-methylsulfanylpropan-2-one

1-(4-deuteriocarbonylphenyl)-3-methylsulfanylpropan-2-one (PubChem CID 59168786) has the molecular formula C11H12O2S and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-(4-deuteriocarbonylphenyl)-3-methylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-deuteriocarbonylphenyl)-3-methylsulfanylpropan-2-one
PubChem CID59168786
Molecular FormulaC11H12O2S
Molecular Weight209.29 g/mol
Exact Mass209.06
IUPAC Name1-(4-deuteriocarbonylphenyl)-3-methylsulfanylpropan-2-one
SMILES[2H]C(=O)c1ccc(CC(=O)CSC)cc1
InChIInChI=1S/C11H12O2S/c1-14-8-11(13)6-9-2-4-10(7-12)5-3-9/h2-5,7H,6,8H2,1H3/i7D
InChIKeyKVBYFMFLXVOPBQ-WHRKIXHSSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
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 1-(4-deuteriocarbonylphenyl)-3-methylsulfanylpropan-2-one?
The IUPAC name of 1-(4-deuteriocarbonylphenyl)-3-methylsulfanylpropan-2-one (CID 59168786) is 1-(4-deuteriocarbonylphenyl)-3-methylsulfanylpropan-2-one.
What is the SMILES notation for 1-(4-deuteriocarbonylphenyl)-3-methylsulfanylpropan-2-one?
The canonical SMILES for 1-(4-deuteriocarbonylphenyl)-3-methylsulfanylpropan-2-one is [2H]C(=O)c1ccc(CC(=O)CSC)cc1.
What is the InChIKey of 1-(4-deuteriocarbonylphenyl)-3-methylsulfanylpropan-2-one?
The InChIKey is KVBYFMFLXVOPBQ-WHRKIXHSSA-N. The full InChI is InChI=1S/C11H12O2S/c1-14-8-11(13)6-9-2-4-10(7-12)5-3-9/h2-5,7H,6,8H2,1H3/i7D.
What are the key properties of 1-(4-deuteriocarbonylphenyl)-3-methylsulfanylpropan-2-one?
1-(4-deuteriocarbonylphenyl)-3-methylsulfanylpropan-2-one has a molecular weight of 209.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-deuteriocarbonylphenyl)-3-methylsulfanylpropan-2-one is sourced from PubChem (CID 59168786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).