2-(1-phenylethoxy)ethylsulfanylbenzene

C16H18OS — CID 79403846

IUPAC2-(1-phenylethoxy)ethylsulfanylbenzene
SMILESCC(OCCSc1ccccc1)c1ccccc1
InChIInChI=1S/C16H18OS/c1-14(15-8-4-2-5-9-15)17-12-13-18-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3
InChIKeyZSEXCTQQOQQMIM-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.56
Rot. Bonds6

About 2-(1-phenylethoxy)ethylsulfanylbenzene

2-(1-phenylethoxy)ethylsulfanylbenzene (PubChem CID 79403846) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-(1-phenylethoxy)ethylsulfanylbenzene.

Molecular Properties

Compound Name2-(1-phenylethoxy)ethylsulfanylbenzene
PubChem CID79403846
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name2-(1-phenylethoxy)ethylsulfanylbenzene
SMILESCC(OCCSc1ccccc1)c1ccccc1
InChIInChI=1S/C16H18OS/c1-14(15-8-4-2-5-9-15)17-12-13-18-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3
InChIKeyZSEXCTQQOQQMIM-UHFFFAOYSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethoxy)ethylsulfanylbenzene?
The IUPAC name of 2-(1-phenylethoxy)ethylsulfanylbenzene (CID 79403846) is 2-(1-phenylethoxy)ethylsulfanylbenzene.
What is the SMILES notation for 2-(1-phenylethoxy)ethylsulfanylbenzene?
The canonical SMILES for 2-(1-phenylethoxy)ethylsulfanylbenzene is CC(OCCSc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1-phenylethoxy)ethylsulfanylbenzene?
The InChIKey is ZSEXCTQQOQQMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-14(15-8-4-2-5-9-15)17-12-13-18-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3.
What are the key properties of 2-(1-phenylethoxy)ethylsulfanylbenzene?
2-(1-phenylethoxy)ethylsulfanylbenzene has a molecular weight of 258.39 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethoxy)ethylsulfanylbenzene is sourced from PubChem (CID 79403846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).