1-[4-[2-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)cyclopropyl]phenyl]ethanone

C24H30OS — CID 144887596

IUPAC1-[4-[2-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)cyclopropyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C2CC2c2sc3c(c2C)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C24H30OS/c1-14-20-22(24(5,6)12-11-23(20,3)4)26-21(14)19-13-18(19)17-9-7-16(8-10-17)15(2)25/h7-10,18-19H,11-13H2,1-6H3
InChIKeyYEXZSXHCMVQXDQ-UHFFFAOYSA-N
MW366.57 g/mol
LogP6.88
Rot. Bonds3

About 1-[4-[2-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)cyclopropyl]phenyl]ethanone

1-[4-[2-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)cyclopropyl]phenyl]ethanone (PubChem CID 144887596) has the molecular formula C24H30OS and a molecular weight of 366.57 g/mol. Its IUPAC name is 1-[4-[2-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)cyclopropyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)cyclopropyl]phenyl]ethanone
PubChem CID144887596
Molecular FormulaC24H30OS
Molecular Weight366.57 g/mol
Exact Mass366.20
IUPAC Name1-[4-[2-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)cyclopropyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C2CC2c2sc3c(c2C)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C24H30OS/c1-14-20-22(24(5,6)12-11-23(20,3)4)26-21(14)19-13-18(19)17-9-7-16(8-10-17)15(2)25/h7-10,18-19H,11-13H2,1-6H3
InChIKeyYEXZSXHCMVQXDQ-UHFFFAOYSA-N
XLogP6.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[2-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)cyclopropyl]phenyl]ethanone with MolForge

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Related Compounds

1-[4-[(1R,2S)-2-phenylcyclopropyl]phenyl]ethanone
CID 10561809
1-[4-(2-phenylcyclopropyl)phenyl]ethanone
CID 4663286
4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-propan-2-ylamino]benzoic acid
CID 118238568
1-[5,5,8,8-tetramethyl-4-(4-methylphenyl)-6,7-dihydronaphthalen-2-yl]ethanone
CID 67020685
1-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanone
CID 67978631
1-[4-[2-(fluoromethyl)cyclopropyl]phenyl]ethanone
CID 115019013
1-[4-(aziridin-2-yl)phenyl]ethanone
CID 138489509
1-[4-(2-fluorocyclobutyl)phenyl]ethanone
CID 115019007
methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate
CID 118238579
6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid
CID 118238611
1-[4-(3-aminopiperidin-4-yl)phenyl]ethanone
CID 165483276
1-(4-acetylphenyl)ethanone;methane
CID 159515104

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)cyclopropyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)cyclopropyl]phenyl]ethanone (CID 144887596) is 1-[4-[2-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)cyclopropyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)cyclopropyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)cyclopropyl]phenyl]ethanone is CC(=O)c1ccc(C2CC2c2sc3c(c2C)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 1-[4-[2-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)cyclopropyl]phenyl]ethanone?
The InChIKey is YEXZSXHCMVQXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30OS/c1-14-20-22(24(5,6)12-11-23(20,3)4)26-21(14)19-13-18(19)17-9-7-16(8-10-17)15(2)25/h7-10,18-19H,11-13H2,1-6H3.
What are the key properties of 1-[4-[2-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)cyclopropyl]phenyl]ethanone?
1-[4-[2-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)cyclopropyl]phenyl]ethanone has a molecular weight of 366.57 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)cyclopropyl]phenyl]ethanone is sourced from PubChem (CID 144887596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).