1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene

C17H28O3S — CID 58828233

IUPAC1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene
SMILESCCCCCCOCCOCCOc1ccccc1SC
InChIInChI=1S/C17H28O3S/c1-3-4-5-8-11-18-12-13-19-14-15-20-16-9-6-7-10-17(16)21-2/h6-7,9-10H,3-5,8,11-15H2,1-2H3
InChIKeySTFQMHXIMHLBFU-UHFFFAOYSA-N
MW312.47 g/mol
LogP4.40
Rot. Bonds13

About 1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene

1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene (PubChem CID 58828233) has the molecular formula C17H28O3S and a molecular weight of 312.47 g/mol. Its IUPAC name is 1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene
PubChem CID58828233
Molecular FormulaC17H28O3S
Molecular Weight312.47 g/mol
Exact Mass312.18
IUPAC Name1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene
SMILESCCCCCCOCCOCCOc1ccccc1SC
InChIInChI=1S/C17H28O3S/c1-3-4-5-8-11-18-12-13-19-14-15-20-16-9-6-7-10-17(16)21-2/h6-7,9-10H,3-5,8,11-15H2,1-2H3
InChIKeySTFQMHXIMHLBFU-UHFFFAOYSA-N
XLogP4.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis[2-(2-butoxyethoxy)ethoxy]benzene
CID 12693817
1,2-bis[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]benzene
CID 118036044
2-dodecoxyethoxybenzene
CID 67831231
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214
3-(2-methylsulfanylphenoxy)propan-1-ol
CID 63648478
1-[2-(2-hexoxyethoxy)phenyl]ethanone
CID 43793758
2-tridecoxyphenol
CID 67178320
4-methyl-2-methylsulfanyl-1-octoxybenzene
CID 20650378
2-pentoxyethoxybenzene
CID 54431229
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
cobalt;bis(2-decoxyphenol);dihydrate
CID 70521593
2-octoxyaniline
CID 14747235

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene?
The IUPAC name of 1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene (CID 58828233) is 1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene.
What is the SMILES notation for 1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene?
The canonical SMILES for 1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene is CCCCCCOCCOCCOc1ccccc1SC.
What is the InChIKey of 1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene?
The InChIKey is STFQMHXIMHLBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S/c1-3-4-5-8-11-18-12-13-19-14-15-20-16-9-6-7-10-17(16)21-2/h6-7,9-10H,3-5,8,11-15H2,1-2H3.
What are the key properties of 1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene?
1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene has a molecular weight of 312.47 g/mol, XLogP of 4.40, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene is sourced from PubChem (CID 58828233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).