1,1-bis(phenylsulfanyl)propan-2-one

C15H14OS2 — CID 538952

IUPAC1,1-bis(phenylsulfanyl)propan-2-one
SMILESCC(=O)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C15H14OS2/c1-12(16)15(17-13-8-4-2-5-9-13)18-14-10-6-3-7-11-14/h2-11,15H,1H3
InChIKeyWLNSBDVRCIRWDE-UHFFFAOYSA-N
MW274.41 g/mol
LogP4.49
Rot. Bonds5

About 1,1-bis(phenylsulfanyl)propan-2-one

1,1-bis(phenylsulfanyl)propan-2-one (PubChem CID 538952) has the molecular formula C15H14OS2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1,1-bis(phenylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1,1-bis(phenylsulfanyl)propan-2-one
PubChem CID538952
Molecular FormulaC15H14OS2
Molecular Weight274.41 g/mol
Exact Mass274.05
IUPAC Name1,1-bis(phenylsulfanyl)propan-2-one
SMILESCC(=O)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C15H14OS2/c1-12(16)15(17-13-8-4-2-5-9-13)18-14-10-6-3-7-11-14/h2-11,15H,1H3
InChIKeyWLNSBDVRCIRWDE-UHFFFAOYSA-N
XLogP4.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzene, 1,1'-(1,2-ethanediylbis(thio))bis-
CID 69317
1,1,1-Trifluoro-3-(phenylsulfanyl)propan-2-one
CID 13537623
Ethanethioic acid, S-phenyl ester
CID 13630
1,1'-(Methylenebis(thio))bis(benzene)
CID 77097
2,5-Bis(phenylthio)-2,5-cyclohexadiene-1,4-dione
CID 86928
3-Phenylthiopropan-2-one
CID 247129
(4-Fluorophenylthio)propan-2-one
CID 2737496
Phenylsulfonylacetone
CID 735827
1-S,2-S-diphenyl ethanebis(thioate)
CID 18471933
Phenylthiobenzoquinone
CID 345329
2-Phenylsulfanylethenylsulfanylbenzene
CID 585579
4-(Phenylsulfanyl)but-3-en-2-one
CID 6269152

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(phenylsulfanyl)propan-2-one?
The IUPAC name of 1,1-bis(phenylsulfanyl)propan-2-one (CID 538952) is 1,1-bis(phenylsulfanyl)propan-2-one.
What is the SMILES notation for 1,1-bis(phenylsulfanyl)propan-2-one?
The canonical SMILES for 1,1-bis(phenylsulfanyl)propan-2-one is CC(=O)C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 1,1-bis(phenylsulfanyl)propan-2-one?
The InChIKey is WLNSBDVRCIRWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14OS2/c1-12(16)15(17-13-8-4-2-5-9-13)18-14-10-6-3-7-11-14/h2-11,15H,1H3.
What are the key properties of 1,1-bis(phenylsulfanyl)propan-2-one?
1,1-bis(phenylsulfanyl)propan-2-one has a molecular weight of 274.41 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(phenylsulfanyl)propan-2-one is sourced from PubChem (CID 538952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).