3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione

C19H20O2S — CID 784681

IUPAC3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@@H](Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H20O2S/c1-13-9-11-17(12-10-13)22-19(16-7-5-4-6-8-16)18(14(2)20)15(3)21/h4-12,18-19H,1-3H3/t19-/m0/s1
InChIKeyQEBXKAZCXKBMGN-IBGZPJMESA-N
MW312.43 g/mol
LogP4.62
Rot. Bonds6

About 3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione

3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione (PubChem CID 784681) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is 3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione
PubChem CID784681
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Name3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@@H](Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H20O2S/c1-13-9-11-17(12-10-13)22-19(16-7-5-4-6-8-16)18(14(2)20)15(3)21/h4-12,18-19H,1-3H3/t19-/m0/s1
InChIKeyQEBXKAZCXKBMGN-IBGZPJMESA-N
XLogP4.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfanyl-1-phenylpropan-2-amine
CID 55017283
(2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid
CID 95989478
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)-2-phenylacetamide
CID 7998096
(2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride
CID 134282347
(2S,3R)-2-hydroxy-3-phenyl-3-phenylsulfanylpropanoic acid
CID 11550833
(2S)-2-(4-methylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]propanamide
CID 39758716
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
CID 101439265
1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene
CID 15500591
(2R,3R)-1-(4-methylphenyl)-2,3-diphenylpentane-1,4-dione
CID 131847928
3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid
CID 79444522
1-iodo-1-phenylpropan-2-one
CID 11322912
4-methyl-N-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096211

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione?
The IUPAC name of 3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione (CID 784681) is 3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione?
The canonical SMILES for 3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione is CC(=O)C(C(C)=O)[C@@H](Sc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione?
The InChIKey is QEBXKAZCXKBMGN-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20O2S/c1-13-9-11-17(12-10-13)22-19(16-7-5-4-6-8-16)18(14(2)20)15(3)21/h4-12,18-19H,1-3H3/t19-/m0/s1.
What are the key properties of 3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione?
3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione has a molecular weight of 312.43 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione is sourced from PubChem (CID 784681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).