1-[1-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene

C22H30O3S — CID 143952498

IUPAC1-[1-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene
SMILESCC(OCCS(=O)c1ccccc1)Oc1ccc(C(C)C(C)(C)C)cc1
InChIInChI=1S/C22H30O3S/c1-17(22(3,4)5)19-11-13-20(14-12-19)25-18(2)24-15-16-26(23)21-9-7-6-8-10-21/h6-14,17-18H,15-16H2,1-5H3
InChIKeyUKRUPPDKVBQQOV-UHFFFAOYSA-N
MW374.55 g/mol
LogP5.39
Rot. Bonds8

About 1-[1-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene

1-[1-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene (PubChem CID 143952498) has the molecular formula C22H30O3S and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-[1-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene.

Molecular Properties

Compound Name1-[1-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene
PubChem CID143952498
Molecular FormulaC22H30O3S
Molecular Weight374.55 g/mol
Exact Mass374.19
IUPAC Name1-[1-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene
SMILESCC(OCCS(=O)c1ccccc1)Oc1ccc(C(C)C(C)(C)C)cc1
InChIInChI=1S/C22H30O3S/c1-17(22(3,4)5)19-11-13-20(14-12-19)25-18(2)24-15-16-26(23)21-9-7-6-8-10-21/h6-14,17-18H,15-16H2,1-5H3
InChIKeyUKRUPPDKVBQQOV-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene?
The IUPAC name of 1-[1-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene (CID 143952498) is 1-[1-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene.
What is the SMILES notation for 1-[1-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene?
The canonical SMILES for 1-[1-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene is CC(OCCS(=O)c1ccccc1)Oc1ccc(C(C)C(C)(C)C)cc1.
What is the InChIKey of 1-[1-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene?
The InChIKey is UKRUPPDKVBQQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3S/c1-17(22(3,4)5)19-11-13-20(14-12-19)25-18(2)24-15-16-26(23)21-9-7-6-8-10-21/h6-14,17-18H,15-16H2,1-5H3.
What are the key properties of 1-[1-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene?
1-[1-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene has a molecular weight of 374.55 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(benzenesulfinyl)ethoxy]ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene is sourced from PubChem (CID 143952498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).