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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2-cyclohexylethoxy)ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene
CID 123347568
1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene
CID 59819110
3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal
CID 143952563
2-(benzenesulfinyl)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 64659622
1-(2-bromoethoxy)ethoxybenzene
CID 69208548
1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene
CID 163432142
1-(1-ethoxyethoxy)-4-(2,2,5-trimethylheptan-3-yl)benzene
CID 123183893
1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene
CID 21363315
bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium
CID 18945784
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(2-methylhexan-3-yl)benzene
CID 123909741
N-[2-(benzenesulfinyl)ethyl]-1-methoxypropan-2-amine
CID 115718675
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778

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).