2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one

C18H18O2S4 — CID 101130768

IUPAC2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one
SMILESCC(SSSSC(C)C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H18O2S4/c1-13(17(19)15-9-5-3-6-10-15)21-23-24-22-14(2)18(20)16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyHAACERDVCOKBFN-UHFFFAOYSA-N
MW394.61 g/mol
LogP6.21
Rot. Bonds9

About 2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one

2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one (PubChem CID 101130768) has the molecular formula C18H18O2S4 and a molecular weight of 394.61 g/mol. Its IUPAC name is 2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one
PubChem CID101130768
Molecular FormulaC18H18O2S4
Molecular Weight394.61 g/mol
Exact Mass394.02
IUPAC Name2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one
SMILESCC(SSSSC(C)C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H18O2S4/c1-13(17(19)15-9-5-3-6-10-15)21-23-24-22-14(2)18(20)16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyHAACERDVCOKBFN-UHFFFAOYSA-N
XLogP6.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.61
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-propan-2-ylsulfanylpropan-1-one
CID 60885385
S-(1-oxo-1-phenylpropan-2-yl) ethanethioate
CID 121219980
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
N-[4-(1-oxo-1-phenylpropan-2-yl)sulfanylphenyl]acetamide
CID 43413830
2-naphthalen-2-ylsulfanyl-1-phenylpropan-1-one
CID 43411864
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
2-methyl-3-oxo-3-phenylpropanoate
CID 23290395
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258
1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one
CID 63698537
1-phenyl-2-thiomorpholin-4-ylpropan-1-one
CID 60863276

Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one?
The IUPAC name of 2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one (CID 101130768) is 2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one.
What is the SMILES notation for 2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one?
The canonical SMILES for 2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one is CC(SSSSC(C)C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one?
The InChIKey is HAACERDVCOKBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S4/c1-13(17(19)15-9-5-3-6-10-15)21-23-24-22-14(2)18(20)16-11-7-4-8-12-16/h3-14H,1-2H3.
What are the key properties of 2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one?
2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one has a molecular weight of 394.61 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one is sourced from PubChem (CID 101130768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).