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

C28H38OS — CID 70379516

IUPAC3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCSc1ccc(C(=O)C=Cc2cccc(C)c2C)cc1
InChIInChI=1S/C28H38OS/c1-4-5-6-7-8-9-10-11-12-22-30-27-19-16-26(17-20-27)28(29)21-18-25-15-13-14-23(2)24(25)3/h13-21H,4-12,22H2,1-3H3
InChIKeyYIGYGSKVKZIAEU-UHFFFAOYSA-N
MW422.68 g/mol
LogP8.82
Rot. Bonds14

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

3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one (PubChem CID 70379516) has the molecular formula C28H38OS and a molecular weight of 422.68 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one
PubChem CID70379516
Molecular FormulaC28H38OS
Molecular Weight422.68 g/mol
Exact Mass422.26
IUPAC Name3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCSc1ccc(C(=O)C=Cc2cccc(C)c2C)cc1
InChIInChI=1S/C28H38OS/c1-4-5-6-7-8-9-10-11-12-22-30-27-19-16-26(17-20-27)28(29)21-18-25-15-13-14-23(2)24(25)3/h13-21H,4-12,22H2,1-3H3
InChIKeyYIGYGSKVKZIAEU-UHFFFAOYSA-N
XLogP8.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 58.82
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

3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one
CID 70379539
(E)-3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one
CID 70379531
(E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one
CID 70379407
(E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one
CID 70379421
(E)-3-(3-bromophenyl)-1-(4-heptylsulfanylphenyl)prop-2-en-1-one
CID 70379612
1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379564
(E)-1-(4-tridecylsulfanylphenyl)-3-(3,4,5-triethylphenyl)prop-2-en-1-one
CID 70379558
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-butoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824737
1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one
CID 173393699
(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one
CID 70379750

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one (CID 70379516) is 3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one is CCCCCCCCCCCSc1ccc(C(=O)C=Cc2cccc(C)c2C)cc1.
What is the InChIKey of 3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is YIGYGSKVKZIAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38OS/c1-4-5-6-7-8-9-10-11-12-22-30-27-19-16-26(17-20-27)28(29)21-18-25-15-13-14-23(2)24(25)3/h13-21H,4-12,22H2,1-3H3.
What are the key properties of 3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one?
3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 422.68 g/mol, XLogP of 8.82, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).