1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one

C25H32O4S — CID 173393699

IUPAC1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCSc1ccc(C(=O)C=Cc2c(O)ccc(O)c2O)cc1
InChIInChI=1S/C25H32O4S/c1-2-3-4-5-6-7-8-9-18-30-20-12-10-19(11-13-20)22(26)15-14-21-23(27)16-17-24(28)25(21)29/h10-17,27-29H,2-9,18H2,1H3
InChIKeyKBTIBPUVAYRKGH-UHFFFAOYSA-N
MW428.59 g/mol
LogP6.93
Rot. Bonds13

About 1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one

1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one (PubChem CID 173393699) has the molecular formula C25H32O4S and a molecular weight of 428.59 g/mol. Its IUPAC name is 1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one
PubChem CID173393699
Molecular FormulaC25H32O4S
Molecular Weight428.59 g/mol
Exact Mass428.20
IUPAC Name1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCSc1ccc(C(=O)C=Cc2c(O)ccc(O)c2O)cc1
InChIInChI=1S/C25H32O4S/c1-2-3-4-5-6-7-8-9-18-30-20-12-10-19(11-13-20)22(26)15-14-21-23(27)16-17-24(28)25(21)29/h10-17,27-29H,2-9,18H2,1H3
InChIKeyKBTIBPUVAYRKGH-UHFFFAOYSA-N
XLogP6.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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-(2,3-dimethylphenyl)-1-(4-undecylsulfanylphenyl)prop-2-en-1-one
CID 70379516
(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-tetradecylsulfanylphenyl)-3-(3,4,5-tripropylphenyl)prop-2-en-1-one
CID 70379537

Frequently Asked Questions

What is the IUPAC name of 1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one (CID 173393699) is 1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one is CCCCCCCCCCSc1ccc(C(=O)C=Cc2c(O)ccc(O)c2O)cc1.
What is the InChIKey of 1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one?
The InChIKey is KBTIBPUVAYRKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4S/c1-2-3-4-5-6-7-8-9-18-30-20-12-10-19(11-13-20)22(26)15-14-21-23(27)16-17-24(28)25(21)29/h10-17,27-29H,2-9,18H2,1H3.
What are the key properties of 1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one?
1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one has a molecular weight of 428.59 g/mol, XLogP of 6.93, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-decylsulfanylphenyl)-3-(2,3,6-trihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 173393699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).