[6-[4-(4-benzoylphenyl)sulfanyl-2-methyl-3-oxobutan-2-yl]oxy-2-methylhexan-2-yl] 2-(4-benzoylphenyl)sulfanylacetate

C40H42O6S2 — CID 123421093

IUPAC[6-[4-(4-benzoylphenyl)sulfanyl-2-methyl-3-oxobutan-2-yl]oxy-2-methylhexan-2-yl] 2-(4-benzoylphenyl)sulfanylacetate
SMILESCC(C)(CCCCOC(C)(C)C(=O)CSc1ccc(C(=O)c2ccccc2)cc1)OC(=O)CSc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C40H42O6S2/c1-39(2,46-36(42)28-48-34-23-19-32(20-24-34)38(44)30-15-9-6-10-16-30)25-11-12-26-45-40(3,4)35(41)27-47-33-21-17-31(18-22-33)37(43)29-13-7-5-8-14-29/h5-10,13-24H,11-12,25-28H2,1-4H3
InChIKeyYKGGLDRCRMXHMD-UHFFFAOYSA-N
MW682.90 g/mol
LogP8.89
Rot. Bonds18

About [6-[4-(4-benzoylphenyl)sulfanyl-2-methyl-3-oxobutan-2-yl]oxy-2-methylhexan-2-yl] 2-(4-benzoylphenyl)sulfanylacetate

[6-[4-(4-benzoylphenyl)sulfanyl-2-methyl-3-oxobutan-2-yl]oxy-2-methylhexan-2-yl] 2-(4-benzoylphenyl)sulfanylacetate (PubChem CID 123421093) has the molecular formula C40H42O6S2 and a molecular weight of 682.90 g/mol. Its IUPAC name is [6-[4-(4-benzoylphenyl)sulfanyl-2-methyl-3-oxobutan-2-yl]oxy-2-methylhexan-2-yl] 2-(4-benzoylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[6-[4-(4-benzoylphenyl)sulfanyl-2-methyl-3-oxobutan-2-yl]oxy-2-methylhexan-2-yl] 2-(4-benzoylphenyl)sulfanylacetate
PubChem CID123421093
Molecular FormulaC40H42O6S2
Molecular Weight682.90 g/mol
Exact Mass682.24
IUPAC Name[6-[4-(4-benzoylphenyl)sulfanyl-2-methyl-3-oxobutan-2-yl]oxy-2-methylhexan-2-yl] 2-(4-benzoylphenyl)sulfanylacetate
SMILESCC(C)(CCCCOC(C)(C)C(=O)CSc1ccc(C(=O)c2ccccc2)cc1)OC(=O)CSc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C40H42O6S2/c1-39(2,46-36(42)28-48-34-23-19-32(20-24-34)38(44)30-15-9-6-10-16-30)25-11-12-26-45-40(3,4)35(41)27-47-33-21-17-31(18-22-33)37(43)29-13-7-5-8-14-29/h5-10,13-24H,11-12,25-28H2,1-4H3
InChIKeyYKGGLDRCRMXHMD-UHFFFAOYSA-N
XLogP8.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylphenoxy)-3-butoxy-3-methylbutan-2-one
CID 134481998
2-(4-benzoylphenyl)sulfanylethyl formate
CID 89028971
2,2-dimethylpropane;diphenylmethanone
CID 159191976
hexadecyl 2-phenylsulfanylacetate
CID 531636
[2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate
CID 59440688
2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride
CID 175289176
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519
tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate
CID 10356421
(2-methyl-5-phenylpentan-2-yl) benzoate
CID 118040368
2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate
CID 167315845
6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate
CID 123853582

Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-benzoylphenyl)sulfanyl-2-methyl-3-oxobutan-2-yl]oxy-2-methylhexan-2-yl] 2-(4-benzoylphenyl)sulfanylacetate?
The IUPAC name of [6-[4-(4-benzoylphenyl)sulfanyl-2-methyl-3-oxobutan-2-yl]oxy-2-methylhexan-2-yl] 2-(4-benzoylphenyl)sulfanylacetate (CID 123421093) is [6-[4-(4-benzoylphenyl)sulfanyl-2-methyl-3-oxobutan-2-yl]oxy-2-methylhexan-2-yl] 2-(4-benzoylphenyl)sulfanylacetate.
What is the SMILES notation for [6-[4-(4-benzoylphenyl)sulfanyl-2-methyl-3-oxobutan-2-yl]oxy-2-methylhexan-2-yl] 2-(4-benzoylphenyl)sulfanylacetate?
The canonical SMILES for [6-[4-(4-benzoylphenyl)sulfanyl-2-methyl-3-oxobutan-2-yl]oxy-2-methylhexan-2-yl] 2-(4-benzoylphenyl)sulfanylacetate is CC(C)(CCCCOC(C)(C)C(=O)CSc1ccc(C(=O)c2ccccc2)cc1)OC(=O)CSc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [6-[4-(4-benzoylphenyl)sulfanyl-2-methyl-3-oxobutan-2-yl]oxy-2-methylhexan-2-yl] 2-(4-benzoylphenyl)sulfanylacetate?
The InChIKey is YKGGLDRCRMXHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O6S2/c1-39(2,46-36(42)28-48-34-23-19-32(20-24-34)38(44)30-15-9-6-10-16-30)25-11-12-26-45-40(3,4)35(41)27-47-33-21-17-31(18-22-33)37(43)29-13-7-5-8-14-29/h5-10,13-24H,11-12,25-28H2,1-4H3.
What are the key properties of [6-[4-(4-benzoylphenyl)sulfanyl-2-methyl-3-oxobutan-2-yl]oxy-2-methylhexan-2-yl] 2-(4-benzoylphenyl)sulfanylacetate?
[6-[4-(4-benzoylphenyl)sulfanyl-2-methyl-3-oxobutan-2-yl]oxy-2-methylhexan-2-yl] 2-(4-benzoylphenyl)sulfanylacetate has a molecular weight of 682.90 g/mol, XLogP of 8.89, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(4-benzoylphenyl)sulfanyl-2-methyl-3-oxobutan-2-yl]oxy-2-methylhexan-2-yl] 2-(4-benzoylphenyl)sulfanylacetate is sourced from PubChem (CID 123421093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).