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

C20H17ClS2 — CID 154706959

IUPAC1-[1,2-bis(phenylsulfanyl)ethyl]-4-chlorobenzene
SMILESClc1ccc(C(CSc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C20H17ClS2/c21-17-13-11-16(12-14-17)20(23-19-9-5-2-6-10-19)15-22-18-7-3-1-4-8-18/h1-14,20H,15H2
InChIKeyGSSBZPQFLXNSHJ-UHFFFAOYSA-N
MW356.94 g/mol
LogP6.97
Rot. Bonds6

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

1-[1,2-bis(phenylsulfanyl)ethyl]-4-chlorobenzene (PubChem CID 154706959) has the molecular formula C20H17ClS2 and a molecular weight of 356.94 g/mol. Its IUPAC name is 1-[1,2-bis(phenylsulfanyl)ethyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[1,2-bis(phenylsulfanyl)ethyl]-4-chlorobenzene
PubChem CID154706959
Molecular FormulaC20H17ClS2
Molecular Weight356.94 g/mol
Exact Mass356.05
IUPAC Name1-[1,2-bis(phenylsulfanyl)ethyl]-4-chlorobenzene
SMILESClc1ccc(C(CSc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C20H17ClS2/c21-17-13-11-16(12-14-17)20(23-19-9-5-2-6-10-19)15-22-18-7-3-1-4-8-18/h1-14,20H,15H2
InChIKeyGSSBZPQFLXNSHJ-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.94
LogP ≤ 56.97
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-chlorobenzene?
The IUPAC name of 1-[1,2-bis(phenylsulfanyl)ethyl]-4-chlorobenzene (CID 154706959) is 1-[1,2-bis(phenylsulfanyl)ethyl]-4-chlorobenzene.
What is the SMILES notation for 1-[1,2-bis(phenylsulfanyl)ethyl]-4-chlorobenzene?
The canonical SMILES for 1-[1,2-bis(phenylsulfanyl)ethyl]-4-chlorobenzene is Clc1ccc(C(CSc2ccccc2)Sc2ccccc2)cc1.
What is the InChIKey of 1-[1,2-bis(phenylsulfanyl)ethyl]-4-chlorobenzene?
The InChIKey is GSSBZPQFLXNSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClS2/c21-17-13-11-16(12-14-17)20(23-19-9-5-2-6-10-19)15-22-18-7-3-1-4-8-18/h1-14,20H,15H2.
What are the key properties of 1-[1,2-bis(phenylsulfanyl)ethyl]-4-chlorobenzene?
1-[1,2-bis(phenylsulfanyl)ethyl]-4-chlorobenzene has a molecular weight of 356.94 g/mol, XLogP of 6.97, 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-chlorobenzene is sourced from PubChem (CID 154706959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).