3,4-bis(benzylsulfanyl)-2,5-diphenylcyclopenta-2,4-dien-1-one

C31H24OS2 — CID 101079447

IUPAC3,4-bis(benzylsulfanyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccccc2)=C(SCc2ccccc2)C(SCc2ccccc2)=C1c1ccccc1
InChIInChI=1S/C31H24OS2/c32-29-27(25-17-9-3-10-18-25)30(33-21-23-13-5-1-6-14-23)31(28(29)26-19-11-4-12-20-26)34-22-24-15-7-2-8-16-24/h1-20H,21-22H2
InChIKeySPBSENGMYZDKQB-UHFFFAOYSA-N
MW476.67 g/mol
LogP8.26
Rot. Bonds8

About 3,4-bis(benzylsulfanyl)-2,5-diphenylcyclopenta-2,4-dien-1-one

3,4-bis(benzylsulfanyl)-2,5-diphenylcyclopenta-2,4-dien-1-one (PubChem CID 101079447) has the molecular formula C31H24OS2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 3,4-bis(benzylsulfanyl)-2,5-diphenylcyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name3,4-bis(benzylsulfanyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
PubChem CID101079447
Molecular FormulaC31H24OS2
Molecular Weight476.67 g/mol
Exact Mass476.13
IUPAC Name3,4-bis(benzylsulfanyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccccc2)=C(SCc2ccccc2)C(SCc2ccccc2)=C1c1ccccc1
InChIInChI=1S/C31H24OS2/c32-29-27(25-17-9-3-10-18-25)30(33-21-23-13-5-1-6-14-23)31(28(29)26-19-11-4-12-20-26)34-22-24-15-7-2-8-16-24/h1-20H,21-22H2
InChIKeySPBSENGMYZDKQB-UHFFFAOYSA-N
XLogP8.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione
CID 54305778
3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110559921
3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562072
3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione
CID 110572421
3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569666
2,5-bis(4-ethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one
CID 13263066
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione
CID 110560148
3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572382
3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione
CID 110562010
benzylsulfanylmethylbenzene;1,1'-biphenyl
CID 66703910
ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
CID 91380826
3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544219

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(benzylsulfanyl)-2,5-diphenylcyclopenta-2,4-dien-1-one?
The IUPAC name of 3,4-bis(benzylsulfanyl)-2,5-diphenylcyclopenta-2,4-dien-1-one (CID 101079447) is 3,4-bis(benzylsulfanyl)-2,5-diphenylcyclopenta-2,4-dien-1-one.
What is the SMILES notation for 3,4-bis(benzylsulfanyl)-2,5-diphenylcyclopenta-2,4-dien-1-one?
The canonical SMILES for 3,4-bis(benzylsulfanyl)-2,5-diphenylcyclopenta-2,4-dien-1-one is O=C1C(c2ccccc2)=C(SCc2ccccc2)C(SCc2ccccc2)=C1c1ccccc1.
What is the InChIKey of 3,4-bis(benzylsulfanyl)-2,5-diphenylcyclopenta-2,4-dien-1-one?
The InChIKey is SPBSENGMYZDKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24OS2/c32-29-27(25-17-9-3-10-18-25)30(33-21-23-13-5-1-6-14-23)31(28(29)26-19-11-4-12-20-26)34-22-24-15-7-2-8-16-24/h1-20H,21-22H2.
What are the key properties of 3,4-bis(benzylsulfanyl)-2,5-diphenylcyclopenta-2,4-dien-1-one?
3,4-bis(benzylsulfanyl)-2,5-diphenylcyclopenta-2,4-dien-1-one has a molecular weight of 476.67 g/mol, XLogP of 8.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(benzylsulfanyl)-2,5-diphenylcyclopenta-2,4-dien-1-one is sourced from PubChem (CID 101079447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).