2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal

C18H18O2S2 — CID 88840285

IUPAC2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal
SMILESCC(C=O)(SSC(C)(C=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O2S2/c1-17(13-19,15-9-5-3-6-10-15)21-22-18(2,14-20)16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyMPMHKRPRDNSTQY-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.60
Rot. Bonds7

About 2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal

2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal (PubChem CID 88840285) has the molecular formula C18H18O2S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal.

Molecular Properties

Compound Name2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal
PubChem CID88840285
Molecular FormulaC18H18O2S2
Molecular Weight330.47 g/mol
Exact Mass330.07
IUPAC Name2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal
SMILESCC(C=O)(SSC(C)(C=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O2S2/c1-17(13-19,15-9-5-3-6-10-15)21-22-18(2,14-20)16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyMPMHKRPRDNSTQY-UHFFFAOYSA-N
XLogP4.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

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CID 11042917
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2-(2,3,4,5,6-pentamethylphenyl)-2-phenylpropanal
CID 173351548
2,2-diphenylpropanedial
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2-methyl-2-phenylbutanal;hydrochloride
CID 141064880
tert-butylbenzene;methyl formate
CID 174802474
2-ethyl-2-methyl-3,3-diphenylbutanal
CID 175440032
2-phenyl-2,2-bis(sulfanyl)acetaldehyde
CID 90879722
2-azido-2-phenylpropanal
CID 72960755
(2S)-2-methyl-2-phenylpent-4-enal
CID 10866831
4-hydroxy-2-methyl-2-phenylbutanal
CID 88582805

Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal?
The IUPAC name of 2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal (CID 88840285) is 2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal.
What is the SMILES notation for 2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal?
The canonical SMILES for 2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal is CC(C=O)(SSC(C)(C=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal?
The InChIKey is MPMHKRPRDNSTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S2/c1-17(13-19,15-9-5-3-6-10-15)21-22-18(2,14-20)16-11-7-4-8-12-16/h3-14H,1-2H3.
What are the key properties of 2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal?
2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal has a molecular weight of 330.47 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal is sourced from PubChem (CID 88840285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).