2-pentoxyethylsulfanylbenzene

C13H20OS — CID 79403621

IUPAC2-pentoxyethylsulfanylbenzene
SMILESCCCCCOCCSc1ccccc1
InChIInChI=1S/C13H20OS/c1-2-3-7-10-14-11-12-15-13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKeyPBDOHBFIIMYXDP-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.99
Rot. Bonds8

About 2-pentoxyethylsulfanylbenzene

2-pentoxyethylsulfanylbenzene (PubChem CID 79403621) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-pentoxyethylsulfanylbenzene.

Molecular Properties

Compound Name2-pentoxyethylsulfanylbenzene
PubChem CID79403621
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name2-pentoxyethylsulfanylbenzene
SMILESCCCCCOCCSc1ccccc1
InChIInChI=1S/C13H20OS/c1-2-3-7-10-14-11-12-15-13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKeyPBDOHBFIIMYXDP-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

nickel;octylsulfanylbenzene
CID 157277722
4-(2,2-dimethylpropoxy)butylsulfanylbenzene
CID 164788851
fluorobenzene;1-hexoxyhexane
CID 174664464
pentoxysulfanylbenzene
CID 10921472
2-pentoxyethylbenzene
CID 3022447
CID 175796213
CID 175796213
1-(2-butoxyethylsulfanyl)-2-fluorobenzene
CID 78903276
2-[2-[2-(2-phenylsulfanylethylsulfanyl)ethoxy]ethylsulfanyl]ethylsulfanylbenzene
CID 100985455
3-decoxypropylbenzene
CID 150065328
2-pentoxyethoxybenzene
CID 54431229
4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566

Frequently Asked Questions

What is the IUPAC name of 2-pentoxyethylsulfanylbenzene?
The IUPAC name of 2-pentoxyethylsulfanylbenzene (CID 79403621) is 2-pentoxyethylsulfanylbenzene.
What is the SMILES notation for 2-pentoxyethylsulfanylbenzene?
The canonical SMILES for 2-pentoxyethylsulfanylbenzene is CCCCCOCCSc1ccccc1.
What is the InChIKey of 2-pentoxyethylsulfanylbenzene?
The InChIKey is PBDOHBFIIMYXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-2-3-7-10-14-11-12-15-13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3.
What are the key properties of 2-pentoxyethylsulfanylbenzene?
2-pentoxyethylsulfanylbenzene has a molecular weight of 224.37 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentoxyethylsulfanylbenzene is sourced from PubChem (CID 79403621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).