1-[1,2-bis(phenylsulfanyl)ethyl]-4-methylbenzene

C21H20S2 — CID 154706958

IUPAC1-[1,2-bis(phenylsulfanyl)ethyl]-4-methylbenzene
SMILESCc1ccc(C(CSc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C21H20S2/c1-17-12-14-18(15-13-17)21(23-20-10-6-3-7-11-20)16-22-19-8-4-2-5-9-19/h2-15,21H,16H2,1H3
InChIKeyFUPNRTXEIFLELI-UHFFFAOYSA-N
MW336.53 g/mol
LogP6.62
Rot. Bonds6

About 1-[1,2-bis(phenylsulfanyl)ethyl]-4-methylbenzene

1-[1,2-bis(phenylsulfanyl)ethyl]-4-methylbenzene (PubChem CID 154706958) has the molecular formula C21H20S2 and a molecular weight of 336.53 g/mol. Its IUPAC name is 1-[1,2-bis(phenylsulfanyl)ethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1,2-bis(phenylsulfanyl)ethyl]-4-methylbenzene
PubChem CID154706958
Molecular FormulaC21H20S2
Molecular Weight336.53 g/mol
Exact Mass336.10
IUPAC Name1-[1,2-bis(phenylsulfanyl)ethyl]-4-methylbenzene
SMILESCc1ccc(C(CSc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C21H20S2/c1-17-12-14-18(15-13-17)21(23-20-10-6-3-7-11-20)16-22-19-8-4-2-5-9-19/h2-15,21H,16H2,1H3
InChIKeyFUPNRTXEIFLELI-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.53
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1,2-bis(phenylsulfanyl)ethyl]-4-methylbenzene?
The IUPAC name of 1-[1,2-bis(phenylsulfanyl)ethyl]-4-methylbenzene (CID 154706958) is 1-[1,2-bis(phenylsulfanyl)ethyl]-4-methylbenzene.
What is the SMILES notation for 1-[1,2-bis(phenylsulfanyl)ethyl]-4-methylbenzene?
The canonical SMILES for 1-[1,2-bis(phenylsulfanyl)ethyl]-4-methylbenzene is Cc1ccc(C(CSc2ccccc2)Sc2ccccc2)cc1.
What is the InChIKey of 1-[1,2-bis(phenylsulfanyl)ethyl]-4-methylbenzene?
The InChIKey is FUPNRTXEIFLELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20S2/c1-17-12-14-18(15-13-17)21(23-20-10-6-3-7-11-20)16-22-19-8-4-2-5-9-19/h2-15,21H,16H2,1H3.
What are the key properties of 1-[1,2-bis(phenylsulfanyl)ethyl]-4-methylbenzene?
1-[1,2-bis(phenylsulfanyl)ethyl]-4-methylbenzene has a molecular weight of 336.53 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-bis(phenylsulfanyl)ethyl]-4-methylbenzene is sourced from PubChem (CID 154706958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).