2-(2-phenylethylsulfanyl)ethylbenzene

C16H18S — CID 12548239

IUPAC2-(2-phenylethylsulfanyl)ethylbenzene
SMILESc1ccc(CCSCCc2ccccc2)cc1
InChIInChI=1S/C16H18S/c1-3-7-15(8-4-1)11-13-17-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyWJBDTRSHWOPBAZ-UHFFFAOYSA-N
MW242.39 g/mol
LogP4.20
Rot. Bonds6

About 2-(2-phenylethylsulfanyl)ethylbenzene

2-(2-phenylethylsulfanyl)ethylbenzene (PubChem CID 12548239) has the molecular formula C16H18S and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-(2-phenylethylsulfanyl)ethylbenzene.

Molecular Properties

Compound Name2-(2-phenylethylsulfanyl)ethylbenzene
PubChem CID12548239
Molecular FormulaC16H18S
Molecular Weight242.39 g/mol
Exact Mass242.11
IUPAC Name2-(2-phenylethylsulfanyl)ethylbenzene
SMILESc1ccc(CCSCCc2ccccc2)cc1
InChIInChI=1S/C16H18S/c1-3-7-15(8-4-1)11-13-17-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyWJBDTRSHWOPBAZ-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2-phenylethylsulfanyl)ethylbenzene?
The IUPAC name of 2-(2-phenylethylsulfanyl)ethylbenzene (CID 12548239) is 2-(2-phenylethylsulfanyl)ethylbenzene.
What is the SMILES notation for 2-(2-phenylethylsulfanyl)ethylbenzene?
The canonical SMILES for 2-(2-phenylethylsulfanyl)ethylbenzene is c1ccc(CCSCCc2ccccc2)cc1.
What is the InChIKey of 2-(2-phenylethylsulfanyl)ethylbenzene?
The InChIKey is WJBDTRSHWOPBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S/c1-3-7-15(8-4-1)11-13-17-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2.
What are the key properties of 2-(2-phenylethylsulfanyl)ethylbenzene?
2-(2-phenylethylsulfanyl)ethylbenzene has a molecular weight of 242.39 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfanyl)ethylbenzene is sourced from PubChem (CID 12548239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).