4-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-one

C19H26OS — CID 79215580

IUPAC4-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CC2CSc3ccccc32)C1
InChIInChI=1S/C19H26OS/c1-19(2,3)15-8-9-17(20)13(11-15)10-14-12-21-18-7-5-4-6-16(14)18/h4-7,13-15H,8-12H2,1-3H3
InChIKeyAMYFXTALSLBEIY-UHFFFAOYSA-N
MW302.48 g/mol
LogP5.30
Rot. Bonds2

About 4-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-one

4-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-one (PubChem CID 79215580) has the molecular formula C19H26OS and a molecular weight of 302.48 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-one
PubChem CID79215580
Molecular FormulaC19H26OS
Molecular Weight302.48 g/mol
Exact Mass302.17
IUPAC Name4-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CC2CSc3ccccc32)C1
InChIInChI=1S/C19H26OS/c1-19(2,3)15-8-9-17(20)13(11-15)10-14-12-21-18-7-5-4-6-16(14)18/h4-7,13-15H,8-12H2,1-3H3
InChIKeyAMYFXTALSLBEIY-UHFFFAOYSA-N
XLogP5.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.48
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-one (CID 79215580) is 4-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-one is CC(C)(C)C1CCC(=O)C(CC2CSc3ccccc32)C1.
What is the InChIKey of 4-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-one?
The InChIKey is AMYFXTALSLBEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26OS/c1-19(2,3)15-8-9-17(20)13(11-15)10-14-12-21-18-7-5-4-6-16(14)18/h4-7,13-15H,8-12H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-one?
4-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-one has a molecular weight of 302.48 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 79215580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).