1,1-diethoxy-4-methylsulfonylbutan-2-ol

C9H20O5S — CID 79495945

IUPAC1,1-diethoxy-4-methylsulfonylbutan-2-ol
SMILESCCOC(OCC)C(O)CCS(C)(=O)=O
InChIInChI=1S/C9H20O5S/c1-4-13-9(14-5-2)8(10)6-7-15(3,11)12/h8-10H,4-7H2,1-3H3
InChIKeyYYARIGCIKCHOMS-UHFFFAOYSA-N
MW240.32 g/mol
LogP0.18
Rot. Bonds8

About 1,1-diethoxy-4-methylsulfonylbutan-2-ol

1,1-diethoxy-4-methylsulfonylbutan-2-ol (PubChem CID 79495945) has the molecular formula C9H20O5S and a molecular weight of 240.32 g/mol. Its IUPAC name is 1,1-diethoxy-4-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name1,1-diethoxy-4-methylsulfonylbutan-2-ol
PubChem CID79495945
Molecular FormulaC9H20O5S
Molecular Weight240.32 g/mol
Exact Mass240.10
IUPAC Name1,1-diethoxy-4-methylsulfonylbutan-2-ol
SMILESCCOC(OCC)C(O)CCS(C)(=O)=O
InChIInChI=1S/C9H20O5S/c1-4-13-9(14-5-2)8(10)6-7-15(3,11)12/h8-10H,4-7H2,1-3H3
InChIKeyYYARIGCIKCHOMS-UHFFFAOYSA-N
XLogP0.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-4-methylsulfonylbutan-2-ol?
The IUPAC name of 1,1-diethoxy-4-methylsulfonylbutan-2-ol (CID 79495945) is 1,1-diethoxy-4-methylsulfonylbutan-2-ol.
What is the SMILES notation for 1,1-diethoxy-4-methylsulfonylbutan-2-ol?
The canonical SMILES for 1,1-diethoxy-4-methylsulfonylbutan-2-ol is CCOC(OCC)C(O)CCS(C)(=O)=O.
What is the InChIKey of 1,1-diethoxy-4-methylsulfonylbutan-2-ol?
The InChIKey is YYARIGCIKCHOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O5S/c1-4-13-9(14-5-2)8(10)6-7-15(3,11)12/h8-10H,4-7H2,1-3H3.
What are the key properties of 1,1-diethoxy-4-methylsulfonylbutan-2-ol?
1,1-diethoxy-4-methylsulfonylbutan-2-ol has a molecular weight of 240.32 g/mol, XLogP of 0.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-4-methylsulfonylbutan-2-ol is sourced from PubChem (CID 79495945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).