1,1-bis(phenylsulfanyl)ethylbenzene

C20H18S2 — CID 4296225

IUPAC1,1-bis(phenylsulfanyl)ethylbenzene
SMILESCC(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C20H18S2/c1-20(17-11-5-2-6-12-17,21-18-13-7-3-8-14-18)22-19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyBPVGQNVAINNDNI-UHFFFAOYSA-N
MW322.50 g/mol
LogP6.44
Rot. Bonds5

About 1,1-bis(phenylsulfanyl)ethylbenzene

1,1-bis(phenylsulfanyl)ethylbenzene (PubChem CID 4296225) has the molecular formula C20H18S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 1,1-bis(phenylsulfanyl)ethylbenzene.

Molecular Properties

Compound Name1,1-bis(phenylsulfanyl)ethylbenzene
PubChem CID4296225
Molecular FormulaC20H18S2
Molecular Weight322.50 g/mol
Exact Mass322.08
IUPAC Name1,1-bis(phenylsulfanyl)ethylbenzene
SMILESCC(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C20H18S2/c1-20(17-11-5-2-6-12-17,21-18-13-7-3-8-14-18)22-19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyBPVGQNVAINNDNI-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(phenylsulfanyl)ethylbenzene?
The IUPAC name of 1,1-bis(phenylsulfanyl)ethylbenzene (CID 4296225) is 1,1-bis(phenylsulfanyl)ethylbenzene.
What is the SMILES notation for 1,1-bis(phenylsulfanyl)ethylbenzene?
The canonical SMILES for 1,1-bis(phenylsulfanyl)ethylbenzene is CC(Sc1ccccc1)(Sc1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-bis(phenylsulfanyl)ethylbenzene?
The InChIKey is BPVGQNVAINNDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18S2/c1-20(17-11-5-2-6-12-17,21-18-13-7-3-8-14-18)22-19-15-9-4-10-16-19/h2-16H,1H3.
What are the key properties of 1,1-bis(phenylsulfanyl)ethylbenzene?
1,1-bis(phenylsulfanyl)ethylbenzene has a molecular weight of 322.50 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(phenylsulfanyl)ethylbenzene is sourced from PubChem (CID 4296225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).