dimethyl sulfate;propan-2-one

C5H12O5S — CID 23134895

IUPACdimethyl sulfate;propan-2-one
SMILESCC(C)=O.COS(=O)(=O)OC
InChIInChI=1S/C3H6O.C2H6O4S/c1-3(2)4;1-5-7(3,4)6-2/h1-2H3;1-2H3
InChIKeyYTUXBYHCLVXEEN-UHFFFAOYSA-N
MW184.21 g/mol
LogP0.12
Rot. Bonds2

About dimethyl sulfate;propan-2-one

dimethyl sulfate;propan-2-one (PubChem CID 23134895) has the molecular formula C5H12O5S and a molecular weight of 184.21 g/mol. Its IUPAC name is dimethyl sulfate;propan-2-one.

Molecular Properties

Compound Namedimethyl sulfate;propan-2-one
PubChem CID23134895
Molecular FormulaC5H12O5S
Molecular Weight184.21 g/mol
Exact Mass184.04
IUPAC Namedimethyl sulfate;propan-2-one
SMILESCC(C)=O.COS(=O)(=O)OC
InChIInChI=1S/C3H6O.C2H6O4S/c1-3(2)4;1-5-7(3,4)6-2/h1-2H3;1-2H3
InChIKeyYTUXBYHCLVXEEN-UHFFFAOYSA-N
XLogP0.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl sulfate;propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 86609602
CID 86609602
dipotassium;dimethyl sulfate;carbonate
CID 158780158
dimethyl carbonate;dimethyl sulfate;methane
CID 159747638
potassium;dimethyl sulfate;hydroxide
CID 88595452
butanedioic acid;dimethyl sulfate
CID 159716161
benzene;dimethyl sulfate
CID 87950048
dimethyl sulfate;hydrazine;hydrate
CID 175123496
bis(N,N-dimethylmethanamine);dimethyl sulfate;sulfuric acid
CID 174527843
silver bis(propan-2-one)
CID 71340648
2,7-dioxooctyl methyl sulfate
CID 158317602
dimethyl sulfate;trimethyl phosphate
CID 159905170
dimethyl sulfate;N-methylformamide
CID 158782735

Frequently Asked Questions

What is the IUPAC name of dimethyl sulfate;propan-2-one?
The IUPAC name of dimethyl sulfate;propan-2-one (CID 23134895) is dimethyl sulfate;propan-2-one.
What is the SMILES notation for dimethyl sulfate;propan-2-one?
The canonical SMILES for dimethyl sulfate;propan-2-one is CC(C)=O.COS(=O)(=O)OC.
What is the InChIKey of dimethyl sulfate;propan-2-one?
The InChIKey is YTUXBYHCLVXEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.C2H6O4S/c1-3(2)4;1-5-7(3,4)6-2/h1-2H3;1-2H3.
What are the key properties of dimethyl sulfate;propan-2-one?
dimethyl sulfate;propan-2-one has a molecular weight of 184.21 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl sulfate;propan-2-one is sourced from PubChem (CID 23134895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).