1-(4-methylphenyl)-3-[2-[3-(4-methylphenyl)-3-oxopropyl]sulfanylethylsulfanyl]propan-1-one

C22H26O2S2 — CID 4662603

IUPAC1-(4-methylphenyl)-3-[2-[3-(4-methylphenyl)-3-oxopropyl]sulfanylethylsulfanyl]propan-1-one
SMILESCc1ccc(C(=O)CCSCCSCCC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H26O2S2/c1-17-3-7-19(8-4-17)21(23)11-13-25-15-16-26-14-12-22(24)20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3
InChIKeySYPDRRAVZMXPSU-UHFFFAOYSA-N
MW386.58 g/mol
LogP5.62
Rot. Bonds11

About 1-(4-methylphenyl)-3-[2-[3-(4-methylphenyl)-3-oxopropyl]sulfanylethylsulfanyl]propan-1-one

1-(4-methylphenyl)-3-[2-[3-(4-methylphenyl)-3-oxopropyl]sulfanylethylsulfanyl]propan-1-one (PubChem CID 4662603) has the molecular formula C22H26O2S2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[2-[3-(4-methylphenyl)-3-oxopropyl]sulfanylethylsulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[2-[3-(4-methylphenyl)-3-oxopropyl]sulfanylethylsulfanyl]propan-1-one
PubChem CID4662603
Molecular FormulaC22H26O2S2
Molecular Weight386.58 g/mol
Exact Mass386.14
IUPAC Name1-(4-methylphenyl)-3-[2-[3-(4-methylphenyl)-3-oxopropyl]sulfanylethylsulfanyl]propan-1-one
SMILESCc1ccc(C(=O)CCSCCSCCC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H26O2S2/c1-17-3-7-19(8-4-17)21(23)11-13-25-15-16-26-14-12-22(24)20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3
InChIKeySYPDRRAVZMXPSU-UHFFFAOYSA-N
XLogP5.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methylchalcone
CID 5375849
4-Methylbenzophenone
CID 8652
Methanone, (4-((4-methylphenyl)thio)phenyl)phenyl-
CID 174341
1,2-Bis(4-methylphenyl)-1,2-ethanedione
CID 76996
4,4'-Dimethylbenzophenone
CID 69148
p-Methylbenzil
CID 75511
4,4'-Diacetylbibenzyl
CID 13100
S-(Phenylmethyl) benzenecarbothioate
CID 25954
4-Acetyldiphenylmethane
CID 258457
1-(4-Methylphenyl)-2-phenylethan-1-one
CID 228016
4'-Methylchalcone
CID 5376379
2-(Phenylsulfonyl)-1-p-tolylethanone
CID 15627039

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[2-[3-(4-methylphenyl)-3-oxopropyl]sulfanylethylsulfanyl]propan-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-[2-[3-(4-methylphenyl)-3-oxopropyl]sulfanylethylsulfanyl]propan-1-one (CID 4662603) is 1-(4-methylphenyl)-3-[2-[3-(4-methylphenyl)-3-oxopropyl]sulfanylethylsulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-[2-[3-(4-methylphenyl)-3-oxopropyl]sulfanylethylsulfanyl]propan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-[2-[3-(4-methylphenyl)-3-oxopropyl]sulfanylethylsulfanyl]propan-1-one is Cc1ccc(C(=O)CCSCCSCCC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[2-[3-(4-methylphenyl)-3-oxopropyl]sulfanylethylsulfanyl]propan-1-one?
The InChIKey is SYPDRRAVZMXPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2S2/c1-17-3-7-19(8-4-17)21(23)11-13-25-15-16-26-14-12-22(24)20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-3-[2-[3-(4-methylphenyl)-3-oxopropyl]sulfanylethylsulfanyl]propan-1-one?
1-(4-methylphenyl)-3-[2-[3-(4-methylphenyl)-3-oxopropyl]sulfanylethylsulfanyl]propan-1-one has a molecular weight of 386.58 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[2-[3-(4-methylphenyl)-3-oxopropyl]sulfanylethylsulfanyl]propan-1-one is sourced from PubChem (CID 4662603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).