1-(2,2-dimethoxyethylsulfonyl)-3-methylbutane

C9H20O4S — CID 107767944

IUPAC1-(2,2-dimethoxyethylsulfonyl)-3-methylbutane
SMILESCOC(CS(=O)(=O)CCC(C)C)OC
InChIInChI=1S/C9H20O4S/c1-8(2)5-6-14(10,11)7-9(12-3)13-4/h8-9H,5-7H2,1-4H3
InChIKeyONBAFHPHVMNODW-UHFFFAOYSA-N
MW224.32 g/mol
LogP1.07
Rot. Bonds7

About 1-(2,2-dimethoxyethylsulfonyl)-3-methylbutane

1-(2,2-dimethoxyethylsulfonyl)-3-methylbutane (PubChem CID 107767944) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethylsulfonyl)-3-methylbutane.

Molecular Properties

Compound Name1-(2,2-dimethoxyethylsulfonyl)-3-methylbutane
PubChem CID107767944
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name1-(2,2-dimethoxyethylsulfonyl)-3-methylbutane
SMILESCOC(CS(=O)(=O)CCC(C)C)OC
InChIInChI=1S/C9H20O4S/c1-8(2)5-6-14(10,11)7-9(12-3)13-4/h8-9H,5-7H2,1-4H3
InChIKeyONBAFHPHVMNODW-UHFFFAOYSA-N
XLogP1.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dimethoxyethylsulfonyl)-2-methylpropane
CID 66221977
1-methoxy-N-methyl-3-(3-methylbutylsulfonyl)propan-2-amine
CID 107760207
N-(2,2-dimethoxyethyl)-3-methylbutane-1-sulfonamide
CID 63856064
lithium 3-methylbutane-1-sulfonate
CID 122481809
1-(3-methylbutylsulfonyl)-N-propylpropan-2-amine
CID 107760352
2,2-dimethoxyethylsulfonylmethylbenzene
CID 66221543
bis(3-methylbutane-1-sulfonate);nickel(2+)
CID 18692785
3-methyl-1-methylsulfonylbutane
CID 20712453
3-(3-methylbutylsulfonyl)propan-1-amine
CID 59317374
N-methoxy-N,3-dimethylbutane-1-sulfonamide
CID 64591368
3-methylbutane-1-sulfonyl bromide
CID 87774159
5-(3-methylbutylsulfonyl)pentan-1-amine
CID 107767380

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethylsulfonyl)-3-methylbutane?
The IUPAC name of 1-(2,2-dimethoxyethylsulfonyl)-3-methylbutane (CID 107767944) is 1-(2,2-dimethoxyethylsulfonyl)-3-methylbutane.
What is the SMILES notation for 1-(2,2-dimethoxyethylsulfonyl)-3-methylbutane?
The canonical SMILES for 1-(2,2-dimethoxyethylsulfonyl)-3-methylbutane is COC(CS(=O)(=O)CCC(C)C)OC.
What is the InChIKey of 1-(2,2-dimethoxyethylsulfonyl)-3-methylbutane?
The InChIKey is ONBAFHPHVMNODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S/c1-8(2)5-6-14(10,11)7-9(12-3)13-4/h8-9H,5-7H2,1-4H3.
What are the key properties of 1-(2,2-dimethoxyethylsulfonyl)-3-methylbutane?
1-(2,2-dimethoxyethylsulfonyl)-3-methylbutane has a molecular weight of 224.32 g/mol, XLogP of 1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethylsulfonyl)-3-methylbutane is sourced from PubChem (CID 107767944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).