[1-chloro-3-(2-methoxyethoxymethoxy)-2,2-dimethylpropyl]sulfinylbenzene

C15H23ClO4S — CID 101369116

IUPAC[1-chloro-3-(2-methoxyethoxymethoxy)-2,2-dimethylpropyl]sulfinylbenzene
SMILESCOCCOCOCC(C)(C)C(Cl)S(=O)c1ccccc1
InChIInChI=1S/C15H23ClO4S/c1-15(2,11-20-12-19-10-9-18-3)14(16)21(17)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyBTGDZMMURIFKFB-UHFFFAOYSA-N
MW334.87 g/mol
LogP3.02
Rot. Bonds10

About [1-chloro-3-(2-methoxyethoxymethoxy)-2,2-dimethylpropyl]sulfinylbenzene

[1-chloro-3-(2-methoxyethoxymethoxy)-2,2-dimethylpropyl]sulfinylbenzene (PubChem CID 101369116) has the molecular formula C15H23ClO4S and a molecular weight of 334.87 g/mol. Its IUPAC name is [1-chloro-3-(2-methoxyethoxymethoxy)-2,2-dimethylpropyl]sulfinylbenzene.

Molecular Properties

Compound Name[1-chloro-3-(2-methoxyethoxymethoxy)-2,2-dimethylpropyl]sulfinylbenzene
PubChem CID101369116
Molecular FormulaC15H23ClO4S
Molecular Weight334.87 g/mol
Exact Mass334.10
IUPAC Name[1-chloro-3-(2-methoxyethoxymethoxy)-2,2-dimethylpropyl]sulfinylbenzene
SMILESCOCCOCOCC(C)(C)C(Cl)S(=O)c1ccccc1
InChIInChI=1S/C15H23ClO4S/c1-15(2,11-20-12-19-10-9-18-3)14(16)21(17)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyBTGDZMMURIFKFB-UHFFFAOYSA-N
XLogP3.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-chloro-3-(2-methoxyethoxymethoxy)-2,2-dimethylpropyl]sulfinylbenzene?
The IUPAC name of [1-chloro-3-(2-methoxyethoxymethoxy)-2,2-dimethylpropyl]sulfinylbenzene (CID 101369116) is [1-chloro-3-(2-methoxyethoxymethoxy)-2,2-dimethylpropyl]sulfinylbenzene.
What is the SMILES notation for [1-chloro-3-(2-methoxyethoxymethoxy)-2,2-dimethylpropyl]sulfinylbenzene?
The canonical SMILES for [1-chloro-3-(2-methoxyethoxymethoxy)-2,2-dimethylpropyl]sulfinylbenzene is COCCOCOCC(C)(C)C(Cl)S(=O)c1ccccc1.
What is the InChIKey of [1-chloro-3-(2-methoxyethoxymethoxy)-2,2-dimethylpropyl]sulfinylbenzene?
The InChIKey is BTGDZMMURIFKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO4S/c1-15(2,11-20-12-19-10-9-18-3)14(16)21(17)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3.
What are the key properties of [1-chloro-3-(2-methoxyethoxymethoxy)-2,2-dimethylpropyl]sulfinylbenzene?
[1-chloro-3-(2-methoxyethoxymethoxy)-2,2-dimethylpropyl]sulfinylbenzene has a molecular weight of 334.87 g/mol, XLogP of 3.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-3-(2-methoxyethoxymethoxy)-2,2-dimethylpropyl]sulfinylbenzene is sourced from PubChem (CID 101369116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).