(2R,4R)-2,4-bis(phenylsulfanyl)pentan-3-one

C17H18OS2 — CID 10086298

IUPAC(2R,4R)-2,4-bis(phenylsulfanyl)pentan-3-one
SMILESC[C@@H](Sc1ccccc1)C(=O)[C@@H](C)Sc1ccccc1
InChIInChI=1S/C17H18OS2/c1-13(19-15-9-5-3-6-10-15)17(18)14(2)20-16-11-7-4-8-12-16/h3-14H,1-2H3/t13-,14-/m1/s1
InChIKeyXBOOETNWFTXDGT-ZIAGYGMSSA-N
MW302.46 g/mol
LogP4.92
Rot. Bonds6

About (2R,4R)-2,4-bis(phenylsulfanyl)pentan-3-one

(2R,4R)-2,4-bis(phenylsulfanyl)pentan-3-one (PubChem CID 10086298) has the molecular formula C17H18OS2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (2R,4R)-2,4-bis(phenylsulfanyl)pentan-3-one.

Molecular Properties

Compound Name(2R,4R)-2,4-bis(phenylsulfanyl)pentan-3-one
PubChem CID10086298
Molecular FormulaC17H18OS2
Molecular Weight302.46 g/mol
Exact Mass302.08
IUPAC Name(2R,4R)-2,4-bis(phenylsulfanyl)pentan-3-one
SMILESC[C@@H](Sc1ccccc1)C(=O)[C@@H](C)Sc1ccccc1
InChIInChI=1S/C17H18OS2/c1-13(19-15-9-5-3-6-10-15)17(18)14(2)20-16-11-7-4-8-12-16/h3-14H,1-2H3/t13-,14-/m1/s1
InChIKeyXBOOETNWFTXDGT-ZIAGYGMSSA-N
XLogP4.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-Bis(phenylthio)-2,5-cyclohexadiene-1,4-dione
CID 86928
3-Phenylthiopropan-2-one
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(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 (2R,4R)-2,4-bis(phenylsulfanyl)pentan-3-one?
The IUPAC name of (2R,4R)-2,4-bis(phenylsulfanyl)pentan-3-one (CID 10086298) is (2R,4R)-2,4-bis(phenylsulfanyl)pentan-3-one.
What is the SMILES notation for (2R,4R)-2,4-bis(phenylsulfanyl)pentan-3-one?
The canonical SMILES for (2R,4R)-2,4-bis(phenylsulfanyl)pentan-3-one is C[C@@H](Sc1ccccc1)C(=O)[C@@H](C)Sc1ccccc1.
What is the InChIKey of (2R,4R)-2,4-bis(phenylsulfanyl)pentan-3-one?
The InChIKey is XBOOETNWFTXDGT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H18OS2/c1-13(19-15-9-5-3-6-10-15)17(18)14(2)20-16-11-7-4-8-12-16/h3-14H,1-2H3/t13-,14-/m1/s1.
What are the key properties of (2R,4R)-2,4-bis(phenylsulfanyl)pentan-3-one?
(2R,4R)-2,4-bis(phenylsulfanyl)pentan-3-one has a molecular weight of 302.46 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2,4-bis(phenylsulfanyl)pentan-3-one is sourced from PubChem (CID 10086298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).