1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane

C9H20O3S — CID 134597513

IUPAC1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane
SMILESCOCCCS(=O)(=O)CC(C)(C)C
InChIInChI=1S/C9H20O3S/c1-9(2,3)8-13(10,11)7-5-6-12-4/h5-8H2,1-4H3
InChIKeyNTRULWBYBRZCOS-UHFFFAOYSA-N
MW208.32 g/mol
LogP1.48
Rot. Bonds5

About 1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane

1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane (PubChem CID 134597513) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane.

Molecular Properties

Compound Name1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane
PubChem CID134597513
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane
SMILESCOCCCS(=O)(=O)CC(C)(C)C
InChIInChI=1S/C9H20O3S/c1-9(2,3)8-13(10,11)7-5-6-12-4/h5-8H2,1-4H3
InChIKeyNTRULWBYBRZCOS-UHFFFAOYSA-N
XLogP1.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxypropylsulfonyl)-N-methylpropan-1-amine
CID 64675855
1-chloro-6-(3-methoxypropylsulfonyl)hexane
CID 63857365
2-(2,2-dimethylpropylsulfonyl)ethanethiol
CID 167134415
3-methoxypropane-1-sulfonyl fluoride
CID 46899852
methyl 3-methoxypropane-1-sulfonate
CID 59109575
3-methoxypropane-1-sulfonamide
CID 22737399
1-methoxy-3-(3-methoxypropylsulfonyl)propan-2-amine
CID 107508649
N-(3-ethylsulfonylpropyl)-3-methoxypropan-1-amine
CID 65092824
3-methoxy-1-(3-methoxypropylsulfonyl)-N,3-dimethylbutan-2-amine
CID 114228834
1-ethenylsulfonyl-3-methoxypropane
CID 63857366
5-(2-methoxyethylsulfonyl)-2,2-dimethylpentanenitrile
CID 65263083
1-(bromomethyl)-1-(3-methoxypropylsulfonylmethyl)cyclopropane
CID 65008377

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane?
The IUPAC name of 1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane (CID 134597513) is 1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane.
What is the SMILES notation for 1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane?
The canonical SMILES for 1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane is COCCCS(=O)(=O)CC(C)(C)C.
What is the InChIKey of 1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane?
The InChIKey is NTRULWBYBRZCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-9(2,3)8-13(10,11)7-5-6-12-4/h5-8H2,1-4H3.
What are the key properties of 1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane?
1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane has a molecular weight of 208.32 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane is sourced from PubChem (CID 134597513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).