1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene

C29H52O3S — CID 126561997

IUPAC1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene
SMILESCCCC(COCCCCCCCCCCCCCCCS(=O)CC)OCc1ccccc1
InChIInChI=1S/C29H52O3S/c1-3-21-29(32-26-28-22-17-16-18-23-28)27-31-24-19-14-12-10-8-6-5-7-9-11-13-15-20-25-33(30)4-2/h16-18,22-23,29H,3-15,19-21,24-27H2,1-2H3
InChIKeyNQGGCGVCNAXVMF-UHFFFAOYSA-N
MW480.80 g/mol
LogP8.23
Rot. Bonds24

About 1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene

1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene (PubChem CID 126561997) has the molecular formula C29H52O3S and a molecular weight of 480.80 g/mol. Its IUPAC name is 1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene.

Molecular Properties

Compound Name1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene
PubChem CID126561997
Molecular FormulaC29H52O3S
Molecular Weight480.80 g/mol
Exact Mass480.36
IUPAC Name1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene
SMILESCCCC(COCCCCCCCCCCCCCCCS(=O)CC)OCc1ccccc1
InChIInChI=1S/C29H52O3S/c1-3-21-29(32-26-28-22-17-16-18-23-28)27-31-24-19-14-12-10-8-6-5-7-9-11-13-15-20-25-33(30)4-2/h16-18,22-23,29H,3-15,19-21,24-27H2,1-2H3
InChIKeyNQGGCGVCNAXVMF-UHFFFAOYSA-N
XLogP8.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.80
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene 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-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
CID 155015070
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane
CID 145255669
1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
CID 145255720
2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium
CID 19866536
(2R)-3-hexadecoxy-2-phenylmethoxypropanal
CID 71407988
1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane
CID 70484915
hexan-3-yloxymethylbenzene
CID 20782034
1-butoxy-13-ethylsulfinyltridecane
CID 126585887
1-butoxypropan-2-yloxymethylbenzene
CID 12963722
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681

Frequently Asked Questions

What is the IUPAC name of 1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene?
The IUPAC name of 1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene (CID 126561997) is 1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene.
What is the SMILES notation for 1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene?
The canonical SMILES for 1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene is CCCC(COCCCCCCCCCCCCCCCS(=O)CC)OCc1ccccc1.
What is the InChIKey of 1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene?
The InChIKey is NQGGCGVCNAXVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O3S/c1-3-21-29(32-26-28-22-17-16-18-23-28)27-31-24-19-14-12-10-8-6-5-7-9-11-13-15-20-25-33(30)4-2/h16-18,22-23,29H,3-15,19-21,24-27H2,1-2H3.
What are the key properties of 1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene?
1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene has a molecular weight of 480.80 g/mol, XLogP of 8.23, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene is sourced from PubChem (CID 126561997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).