3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one

C29H40OS — CID 70379539

IUPAC3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCSc1ccc(C(=O)C=Cc2c(C)cccc2C)cc1
InChIInChI=1S/C29H40OS/c1-4-5-6-7-8-9-10-11-12-13-23-31-27-19-17-26(18-20-27)29(30)22-21-28-24(2)15-14-16-25(28)3/h14-22H,4-13,23H2,1-3H3
InChIKeyXTXKAETWFLSZCQ-UHFFFAOYSA-N
MW436.71 g/mol
LogP9.21
Rot. Bonds15

About 3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one

3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one (PubChem CID 70379539) has the molecular formula C29H40OS and a molecular weight of 436.71 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one
PubChem CID70379539
Molecular FormulaC29H40OS
Molecular Weight436.71 g/mol
Exact Mass436.28
IUPAC Name3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCSc1ccc(C(=O)C=Cc2c(C)cccc2C)cc1
InChIInChI=1S/C29H40OS/c1-4-5-6-7-8-9-10-11-12-13-23-31-27-19-17-26(18-20-27)29(30)22-21-28-24(2)15-14-16-25(28)3/h14-22H,4-13,23H2,1-3H3
InChIKeyXTXKAETWFLSZCQ-UHFFFAOYSA-N
XLogP9.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one
CID 70379531
3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one
CID 70379516
1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one
CID 173393699
(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one
CID 70379612
3-(4-iodophenyl)-1-(4-octylsulfanylphenyl)prop-2-en-1-one
CID 70379758
(E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one
CID 70379432
(E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one
CID 70379421
(E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one
CID 70379407
1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379564
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379558
3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828238

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one (CID 70379539) is 3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one is CCCCCCCCCCCCSc1ccc(C(=O)C=Cc2c(C)cccc2C)cc1.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is XTXKAETWFLSZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40OS/c1-4-5-6-7-8-9-10-11-12-13-23-31-27-19-17-26(18-20-27)29(30)22-21-28-24(2)15-14-16-25(28)3/h14-22H,4-13,23H2,1-3H3.
What are the key properties of 3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one?
3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 436.71 g/mol, XLogP of 9.21, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).