3-(4-hydroxy-3,5-dimethylphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one

C22H28O2S — CID 11852048

IUPAC3-(4-hydroxy-3,5-dimethylphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1O
InChIInChI=1S/C22H28O2S/c1-13-10-16(11-14(2)20(13)24)6-7-19(23)21-17-8-9-22(4,5)12-18(17)15(3)25-21/h10-11,24H,6-9,12H2,1-5H3
InChIKeyDNOUMIIJEFXPEV-UHFFFAOYSA-N
MW356.53 g/mol
LogP5.71
Rot. Bonds4

About 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one

3-(4-hydroxy-3,5-dimethylphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one (PubChem CID 11852048) has the molecular formula C22H28O2S and a molecular weight of 356.53 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-dimethylphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
PubChem CID11852048
Molecular FormulaC22H28O2S
Molecular Weight356.53 g/mol
Exact Mass356.18
IUPAC Name3-(4-hydroxy-3,5-dimethylphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1O
InChIInChI=1S/C22H28O2S/c1-13-10-16(11-14(2)20(13)24)6-7-19(23)21-17-8-9-22(4,5)12-18(17)15(3)25-21/h10-11,24H,6-9,12H2,1-5H3
InChIKeyDNOUMIIJEFXPEV-UHFFFAOYSA-N
XLogP5.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-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

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The IUPAC name of 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one (CID 11852048) is 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The canonical SMILES for 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one is Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1O.
What is the InChIKey of 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The InChIKey is DNOUMIIJEFXPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2S/c1-13-10-16(11-14(2)20(13)24)6-7-19(23)21-17-8-9-22(4,5)12-18(17)15(3)25-21/h10-11,24H,6-9,12H2,1-5H3.
What are the key properties of 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
3-(4-hydroxy-3,5-dimethylphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one has a molecular weight of 356.53 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one is sourced from PubChem (CID 11852048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).