1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfanyl)ethanone

C20H28O2S — CID 10592721

IUPAC1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfanyl)ethanone
SMILESCC(C)(C)c1cc(C(=O)CSCC2CC2)cc2c1OCC2(C)C
InChIInChI=1S/C20H28O2S/c1-19(2,3)15-8-14(17(21)11-23-10-13-6-7-13)9-16-18(15)22-12-20(16,4)5/h8-9,13H,6-7,10-12H2,1-5H3
InChIKeyROVIGEJGXWWFCU-UHFFFAOYSA-N
MW332.51 g/mol
LogP4.98
Rot. Bonds5

About 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfanyl)ethanone

1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfanyl)ethanone (PubChem CID 10592721) has the molecular formula C20H28O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfanyl)ethanone
PubChem CID10592721
Molecular FormulaC20H28O2S
Molecular Weight332.51 g/mol
Exact Mass332.18
IUPAC Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfanyl)ethanone
SMILESCC(C)(C)c1cc(C(=O)CSCC2CC2)cc2c1OCC2(C)C
InChIInChI=1S/C20H28O2S/c1-19(2,3)15-8-14(17(21)11-23-10-13-6-7-13)9-16-18(15)22-12-20(16,4)5/h8-9,13H,6-7,10-12H2,1-5H3
InChIKeyROVIGEJGXWWFCU-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfanyl)ethanone?
The IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfanyl)ethanone (CID 10592721) is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfanyl)ethanone?
The canonical SMILES for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfanyl)ethanone is CC(C)(C)c1cc(C(=O)CSCC2CC2)cc2c1OCC2(C)C.
What is the InChIKey of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfanyl)ethanone?
The InChIKey is ROVIGEJGXWWFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2S/c1-19(2,3)15-8-14(17(21)11-23-10-13-6-7-13)9-16-18(15)22-12-20(16,4)5/h8-9,13H,6-7,10-12H2,1-5H3.
What are the key properties of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfanyl)ethanone?
1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfanyl)ethanone has a molecular weight of 332.51 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(cyclopropylmethylsulfanyl)ethanone is sourced from PubChem (CID 10592721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).