2,2-dimethyl-1-(6-methyl-2,3-dihydro-1-benzothiophen-2-yl)propan-1-one

C14H18OS — CID 59630751

IUPAC2,2-dimethyl-1-(6-methyl-2,3-dihydro-1-benzothiophen-2-yl)propan-1-one
SMILESCc1ccc2c(c1)SC(C(=O)C(C)(C)C)C2
InChIInChI=1S/C14H18OS/c1-9-5-6-10-8-12(16-11(10)7-9)13(15)14(2,3)4/h5-7,12H,8H2,1-4H3
InChIKeyGUQBUYJTEDLYQK-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.63
Rot. Bonds1

About 2,2-dimethyl-1-(6-methyl-2,3-dihydro-1-benzothiophen-2-yl)propan-1-one

2,2-dimethyl-1-(6-methyl-2,3-dihydro-1-benzothiophen-2-yl)propan-1-one (PubChem CID 59630751) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 2,2-dimethyl-1-(6-methyl-2,3-dihydro-1-benzothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(6-methyl-2,3-dihydro-1-benzothiophen-2-yl)propan-1-one
PubChem CID59630751
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name2,2-dimethyl-1-(6-methyl-2,3-dihydro-1-benzothiophen-2-yl)propan-1-one
SMILESCc1ccc2c(c1)SC(C(=O)C(C)(C)C)C2
InChIInChI=1S/C14H18OS/c1-9-5-6-10-8-12(16-11(10)7-9)13(15)14(2,3)4/h5-7,12H,8H2,1-4H3
InChIKeyGUQBUYJTEDLYQK-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(6-methyl-2,3-dihydro-1-benzothiophen-2-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(6-methyl-2,3-dihydro-1-benzothiophen-2-yl)propan-1-one (CID 59630751) is 2,2-dimethyl-1-(6-methyl-2,3-dihydro-1-benzothiophen-2-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(6-methyl-2,3-dihydro-1-benzothiophen-2-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(6-methyl-2,3-dihydro-1-benzothiophen-2-yl)propan-1-one is Cc1ccc2c(c1)SC(C(=O)C(C)(C)C)C2.
What is the InChIKey of 2,2-dimethyl-1-(6-methyl-2,3-dihydro-1-benzothiophen-2-yl)propan-1-one?
The InChIKey is GUQBUYJTEDLYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-9-5-6-10-8-12(16-11(10)7-9)13(15)14(2,3)4/h5-7,12H,8H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-(6-methyl-2,3-dihydro-1-benzothiophen-2-yl)propan-1-one?
2,2-dimethyl-1-(6-methyl-2,3-dihydro-1-benzothiophen-2-yl)propan-1-one has a molecular weight of 234.36 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(6-methyl-2,3-dihydro-1-benzothiophen-2-yl)propan-1-one is sourced from PubChem (CID 59630751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).