1-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)butan-1-one

C18H26OS — CID 10851091

IUPAC1-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)butan-1-one
SMILESCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CS2
InChIInChI=1S/C18H26OS/c1-7-8-15(19)12-9-13(17(2,3)4)16-14(10-12)18(5,6)11-20-16/h9-10H,7-8,11H2,1-6H3
InChIKeyBIRLOYXSRCPMQG-UHFFFAOYSA-N
MW290.47 g/mol
LogP5.35
Rot. Bonds3

About 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)butan-1-one

1-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)butan-1-one (PubChem CID 10851091) has the molecular formula C18H26OS and a molecular weight of 290.47 g/mol. Its IUPAC name is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)butan-1-one
PubChem CID10851091
Molecular FormulaC18H26OS
Molecular Weight290.47 g/mol
Exact Mass290.17
IUPAC Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)butan-1-one
SMILESCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CS2
InChIInChI=1S/C18H26OS/c1-7-8-15(19)12-9-13(17(2,3)4)16-14(10-12)18(5,6)11-20-16/h9-10H,7-8,11H2,1-6H3
InChIKeyBIRLOYXSRCPMQG-UHFFFAOYSA-N
XLogP5.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)butan-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-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)butan-1-one?
The IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)butan-1-one (CID 10851091) is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)butan-1-one.
What is the SMILES notation for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)butan-1-one?
The canonical SMILES for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)butan-1-one is CCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CS2.
What is the InChIKey of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)butan-1-one?
The InChIKey is BIRLOYXSRCPMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26OS/c1-7-8-15(19)12-9-13(17(2,3)4)16-14(10-12)18(5,6)11-20-16/h9-10H,7-8,11H2,1-6H3.
What are the key properties of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)butan-1-one?
1-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)butan-1-one has a molecular weight of 290.47 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzothiophen-5-yl)butan-1-one is sourced from PubChem (CID 10851091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).