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

C16H16OS2 — CID 12617823

IUPAC1,1-bis(phenylsulfanyl)butan-2-one
SMILESCCC(=O)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H16OS2/c1-2-15(17)16(18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12,16H,2H2,1H3
InChIKeyQYYIEIQYWJDZJQ-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.88
Rot. Bonds6

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

1,1-bis(phenylsulfanyl)butan-2-one (PubChem CID 12617823) has the molecular formula C16H16OS2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1,1-bis(phenylsulfanyl)butan-2-one.

Molecular Properties

Compound Name1,1-bis(phenylsulfanyl)butan-2-one
PubChem CID12617823
Molecular FormulaC16H16OS2
Molecular Weight288.44 g/mol
Exact Mass288.06
IUPAC Name1,1-bis(phenylsulfanyl)butan-2-one
SMILESCCC(=O)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H16OS2/c1-2-15(17)16(18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12,16H,2H2,1H3
InChIKeyQYYIEIQYWJDZJQ-UHFFFAOYSA-N
XLogP4.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.88
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

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
S~1~,S~6~-Diphenyl hexanebis(thioate)
CID 223603
1-S,2-S-diphenyl ethanebis(thioate)
CID 18471933
Bis(4-methacryloylthiophenyl) Sulfide
CID 550615
4-(Phenylsulfanyl)but-3-en-2-one
CID 6269152
2-(Phenylthio)cyclododecanone
CID 317517
1,3-Bis(phenylsulfanyl)propan-2-one
CID 2320201
1,4-Bis(phenylthio)-2-butene
CID 5373859
Benzene, 1,1'-[butylidenebis(thio)]bis-
CID 10989463
[1-(Phenylthio)ethylthio]benzene
CID 11053951

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(phenylsulfanyl)butan-2-one?
The IUPAC name of 1,1-bis(phenylsulfanyl)butan-2-one (CID 12617823) is 1,1-bis(phenylsulfanyl)butan-2-one.
What is the SMILES notation for 1,1-bis(phenylsulfanyl)butan-2-one?
The canonical SMILES for 1,1-bis(phenylsulfanyl)butan-2-one is CCC(=O)C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 1,1-bis(phenylsulfanyl)butan-2-one?
The InChIKey is QYYIEIQYWJDZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS2/c1-2-15(17)16(18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12,16H,2H2,1H3.
What are the key properties of 1,1-bis(phenylsulfanyl)butan-2-one?
1,1-bis(phenylsulfanyl)butan-2-one has a molecular weight of 288.44 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(phenylsulfanyl)butan-2-one is sourced from PubChem (CID 12617823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).