1-propan-2-ylsulfonylethanone

C5H10O3S — CID 90191214

IUPAC1-propan-2-ylsulfonylethanone
SMILESCC(=O)S(=O)(=O)C(C)C
InChIInChI=1S/C5H10O3S/c1-4(2)9(7,8)5(3)6/h4H,1-3H3
InChIKeyPKVMHIMUYBXAFS-UHFFFAOYSA-N
MW150.20 g/mol
LogP0.36
Rot. Bonds1

About 1-propan-2-ylsulfonylethanone

1-propan-2-ylsulfonylethanone (PubChem CID 90191214) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is 1-propan-2-ylsulfonylethanone.

Molecular Properties

Compound Name1-propan-2-ylsulfonylethanone
PubChem CID90191214
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name1-propan-2-ylsulfonylethanone
SMILESCC(=O)S(=O)(=O)C(C)C
InChIInChI=1S/C5H10O3S/c1-4(2)9(7,8)5(3)6/h4H,1-3H3
InChIKeyPKVMHIMUYBXAFS-UHFFFAOYSA-N
XLogP0.36
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isopropyl sulfone
CID 96232
1-(Methylsulphonyl)acetone
CID 78695
Ethyl Isopropyl Sulfone
CID 21719919
S-(Tetrahydro-1,1-dioxido-3-thienyl) ethanethioate
CID 5140745
1-(Propylsulfonyl)propan-2-one
CID 522977
Diacetonylsulfon
CID 21014717
Ethylsulfonylpropanone
CID 522856
2-Propanone, 1-(butylsulfonyl)-
CID 20260872
S-(3-methylsulfonylpropyl) ethanethioate
CID 88094414
S-[(3S)-1,1-dioxothiolan-3-yl] ethanethioate
CID 2317799
S-ethyl 2-methylsulfinylethanethioate
CID 14787089
S-ethyl 2-methylsulfonylpropanethioate
CID 15834329

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfonylethanone?
The IUPAC name of 1-propan-2-ylsulfonylethanone (CID 90191214) is 1-propan-2-ylsulfonylethanone.
What is the SMILES notation for 1-propan-2-ylsulfonylethanone?
The canonical SMILES for 1-propan-2-ylsulfonylethanone is CC(=O)S(=O)(=O)C(C)C.
What is the InChIKey of 1-propan-2-ylsulfonylethanone?
The InChIKey is PKVMHIMUYBXAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S/c1-4(2)9(7,8)5(3)6/h4H,1-3H3.
What are the key properties of 1-propan-2-ylsulfonylethanone?
1-propan-2-ylsulfonylethanone has a molecular weight of 150.20 g/mol, XLogP of 0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfonylethanone is sourced from PubChem (CID 90191214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).