1,1-dichloro-3,3-dimethyl-1-methylsulfonylbutan-2-ol

C7H14Cl2O3S — CID 102550194

IUPAC1,1-dichloro-3,3-dimethyl-1-methylsulfonylbutan-2-ol
SMILESCC(C)(C)C(O)C(Cl)(Cl)S(C)(=O)=O
InChIInChI=1S/C7H14Cl2O3S/c1-6(2,3)5(10)7(8,9)13(4,11)12/h5,10H,1-4H3
InChIKeyAPVJYLUMNUATSY-UHFFFAOYSA-N
MW249.16 g/mol
LogP1.57
Rot. Bonds2

About 1,1-dichloro-3,3-dimethyl-1-methylsulfonylbutan-2-ol

1,1-dichloro-3,3-dimethyl-1-methylsulfonylbutan-2-ol (PubChem CID 102550194) has the molecular formula C7H14Cl2O3S and a molecular weight of 249.16 g/mol. Its IUPAC name is 1,1-dichloro-3,3-dimethyl-1-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name1,1-dichloro-3,3-dimethyl-1-methylsulfonylbutan-2-ol
PubChem CID102550194
Molecular FormulaC7H14Cl2O3S
Molecular Weight249.16 g/mol
Exact Mass248.00
IUPAC Name1,1-dichloro-3,3-dimethyl-1-methylsulfonylbutan-2-ol
SMILESCC(C)(C)C(O)C(Cl)(Cl)S(C)(=O)=O
InChIInChI=1S/C7H14Cl2O3S/c1-6(2,3)5(10)7(8,9)13(4,11)12/h5,10H,1-4H3
InChIKeyAPVJYLUMNUATSY-UHFFFAOYSA-N
XLogP1.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-3,3-dimethyl-1-methylsulfonylbutan-2-ol?
The IUPAC name of 1,1-dichloro-3,3-dimethyl-1-methylsulfonylbutan-2-ol (CID 102550194) is 1,1-dichloro-3,3-dimethyl-1-methylsulfonylbutan-2-ol.
What is the SMILES notation for 1,1-dichloro-3,3-dimethyl-1-methylsulfonylbutan-2-ol?
The canonical SMILES for 1,1-dichloro-3,3-dimethyl-1-methylsulfonylbutan-2-ol is CC(C)(C)C(O)C(Cl)(Cl)S(C)(=O)=O.
What is the InChIKey of 1,1-dichloro-3,3-dimethyl-1-methylsulfonylbutan-2-ol?
The InChIKey is APVJYLUMNUATSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14Cl2O3S/c1-6(2,3)5(10)7(8,9)13(4,11)12/h5,10H,1-4H3.
What are the key properties of 1,1-dichloro-3,3-dimethyl-1-methylsulfonylbutan-2-ol?
1,1-dichloro-3,3-dimethyl-1-methylsulfonylbutan-2-ol has a molecular weight of 249.16 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-3,3-dimethyl-1-methylsulfonylbutan-2-ol is sourced from PubChem (CID 102550194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).