1,1-dimethoxy-2-methyl-4-methylsulfonylbutan-2-ol

C8H18O5S — CID 66038370

IUPAC1,1-dimethoxy-2-methyl-4-methylsulfonylbutan-2-ol
SMILESCOC(OC)C(C)(O)CCS(C)(=O)=O
InChIInChI=1S/C8H18O5S/c1-8(9,7(12-2)13-3)5-6-14(4,10)11/h7,9H,5-6H2,1-4H3
InChIKeyIKDCCLNFEYVROS-UHFFFAOYSA-N
MW226.29 g/mol
LogP-0.21
Rot. Bonds6

About 1,1-dimethoxy-2-methyl-4-methylsulfonylbutan-2-ol

1,1-dimethoxy-2-methyl-4-methylsulfonylbutan-2-ol (PubChem CID 66038370) has the molecular formula C8H18O5S and a molecular weight of 226.29 g/mol. Its IUPAC name is 1,1-dimethoxy-2-methyl-4-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name1,1-dimethoxy-2-methyl-4-methylsulfonylbutan-2-ol
PubChem CID66038370
Molecular FormulaC8H18O5S
Molecular Weight226.29 g/mol
Exact Mass226.09
IUPAC Name1,1-dimethoxy-2-methyl-4-methylsulfonylbutan-2-ol
SMILESCOC(OC)C(C)(O)CCS(C)(=O)=O
InChIInChI=1S/C8H18O5S/c1-8(9,7(12-2)13-3)5-6-14(4,10)11/h7,9H,5-6H2,1-4H3
InChIKeyIKDCCLNFEYVROS-UHFFFAOYSA-N
XLogP-0.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,1-dimethoxy-2-methyl-4-methylsulfonylbutan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-2-methyl-4-methylsulfonylbutan-2-ol?
The IUPAC name of 1,1-dimethoxy-2-methyl-4-methylsulfonylbutan-2-ol (CID 66038370) is 1,1-dimethoxy-2-methyl-4-methylsulfonylbutan-2-ol.
What is the SMILES notation for 1,1-dimethoxy-2-methyl-4-methylsulfonylbutan-2-ol?
The canonical SMILES for 1,1-dimethoxy-2-methyl-4-methylsulfonylbutan-2-ol is COC(OC)C(C)(O)CCS(C)(=O)=O.
What is the InChIKey of 1,1-dimethoxy-2-methyl-4-methylsulfonylbutan-2-ol?
The InChIKey is IKDCCLNFEYVROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O5S/c1-8(9,7(12-2)13-3)5-6-14(4,10)11/h7,9H,5-6H2,1-4H3.
What are the key properties of 1,1-dimethoxy-2-methyl-4-methylsulfonylbutan-2-ol?
1,1-dimethoxy-2-methyl-4-methylsulfonylbutan-2-ol has a molecular weight of 226.29 g/mol, XLogP of -0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-2-methyl-4-methylsulfonylbutan-2-ol is sourced from PubChem (CID 66038370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).