[1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene

C28H26S6 — CID 22765410

IUPAC[1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene
SMILESCSC(Sc1ccccc1)(Sc1ccccc1)C(SC)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C28H26S6/c1-29-27(31-23-15-7-3-8-16-23,32-24-17-9-4-10-18-24)28(30-2,33-25-19-11-5-12-20-25)34-26-21-13-6-14-22-26/h3-22H,1-2H3
InChIKeyQNYICRWLQNAKCK-UHFFFAOYSA-N
MW554.92 g/mol
LogP10.19
Rot. Bonds11

About [1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene

[1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene (PubChem CID 22765410) has the molecular formula C28H26S6 and a molecular weight of 554.92 g/mol. Its IUPAC name is [1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene.

Molecular Properties

Compound Name[1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene
PubChem CID22765410
Molecular FormulaC28H26S6
Molecular Weight554.92 g/mol
Exact Mass554.04
IUPAC Name[1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene
SMILESCSC(Sc1ccccc1)(Sc1ccccc1)C(SC)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C28H26S6/c1-29-27(31-23-15-7-3-8-16-23,32-24-17-9-4-10-18-24)28(30-2,33-25-19-11-5-12-20-25)34-26-21-13-6-14-22-26/h3-22H,1-2H3
InChIKeyQNYICRWLQNAKCK-UHFFFAOYSA-N
XLogP10.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.92
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene?
The IUPAC name of [1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene (CID 22765410) is [1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene.
What is the SMILES notation for [1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene?
The canonical SMILES for [1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene is CSC(Sc1ccccc1)(Sc1ccccc1)C(SC)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of [1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene?
The InChIKey is QNYICRWLQNAKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26S6/c1-29-27(31-23-15-7-3-8-16-23,32-24-17-9-4-10-18-24)28(30-2,33-25-19-11-5-12-20-25)34-26-21-13-6-14-22-26/h3-22H,1-2H3.
What are the key properties of [1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene?
[1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene has a molecular weight of 554.92 g/mol, XLogP of 10.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene is sourced from PubChem (CID 22765410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).