1-(5,5-dimethyl-3a,4,6,7-tetrahydro-3H-2-benzothiophen-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one

C21H28O2S — CID 70892268

IUPAC1-(5,5-dimethyl-3a,4,6,7-tetrahydro-3H-2-benzothiophen-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one
SMILESCc1cc(CCC(=O)C2=C3CCC(C)(C)CC3CS2)cc(C)c1O
InChIInChI=1S/C21H28O2S/c1-13-9-15(10-14(2)19(13)23)5-6-18(22)20-17-7-8-21(3,4)11-16(17)12-24-20/h9-10,16,23H,5-8,11-12H2,1-4H3
InChIKeyYDWMZHVRWBTOHC-UHFFFAOYSA-N
MW344.52 g/mol
LogP5.34
Rot. Bonds4

About 1-(5,5-dimethyl-3a,4,6,7-tetrahydro-3H-2-benzothiophen-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one

1-(5,5-dimethyl-3a,4,6,7-tetrahydro-3H-2-benzothiophen-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one (PubChem CID 70892268) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is 1-(5,5-dimethyl-3a,4,6,7-tetrahydro-3H-2-benzothiophen-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(5,5-dimethyl-3a,4,6,7-tetrahydro-3H-2-benzothiophen-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one
PubChem CID70892268
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Name1-(5,5-dimethyl-3a,4,6,7-tetrahydro-3H-2-benzothiophen-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one
SMILESCc1cc(CCC(=O)C2=C3CCC(C)(C)CC3CS2)cc(C)c1O
InChIInChI=1S/C21H28O2S/c1-13-9-15(10-14(2)19(13)23)5-6-18(22)20-17-7-8-21(3,4)11-16(17)12-24-20/h9-10,16,23H,5-8,11-12H2,1-4H3
InChIKeyYDWMZHVRWBTOHC-UHFFFAOYSA-N
XLogP5.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5,5-dimethyl-3a,4,6,7-tetrahydro-3H-2-benzothiophen-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)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 1-(5,5-dimethyl-3a,4,6,7-tetrahydro-3H-2-benzothiophen-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one?
The IUPAC name of 1-(5,5-dimethyl-3a,4,6,7-tetrahydro-3H-2-benzothiophen-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one (CID 70892268) is 1-(5,5-dimethyl-3a,4,6,7-tetrahydro-3H-2-benzothiophen-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one.
What is the SMILES notation for 1-(5,5-dimethyl-3a,4,6,7-tetrahydro-3H-2-benzothiophen-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one?
The canonical SMILES for 1-(5,5-dimethyl-3a,4,6,7-tetrahydro-3H-2-benzothiophen-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one is Cc1cc(CCC(=O)C2=C3CCC(C)(C)CC3CS2)cc(C)c1O.
What is the InChIKey of 1-(5,5-dimethyl-3a,4,6,7-tetrahydro-3H-2-benzothiophen-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one?
The InChIKey is YDWMZHVRWBTOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2S/c1-13-9-15(10-14(2)19(13)23)5-6-18(22)20-17-7-8-21(3,4)11-16(17)12-24-20/h9-10,16,23H,5-8,11-12H2,1-4H3.
What are the key properties of 1-(5,5-dimethyl-3a,4,6,7-tetrahydro-3H-2-benzothiophen-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one?
1-(5,5-dimethyl-3a,4,6,7-tetrahydro-3H-2-benzothiophen-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one has a molecular weight of 344.52 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-3a,4,6,7-tetrahydro-3H-2-benzothiophen-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one is sourced from PubChem (CID 70892268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).