1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methyl-3-sulfanylbutan-1-one

C19H28O2S — CID 22905863

IUPAC1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methyl-3-sulfanylbutan-1-one
SMILESCC(C)(S)CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C19H28O2S/c1-17(2,3)13-8-12(15(20)10-19(6,7)22)9-14-16(13)21-11-18(14,4)5/h8-9,22H,10-11H2,1-7H3
InChIKeyCMZRYQPMOHISBC-UHFFFAOYSA-N
MW320.50 g/mol
LogP4.94
Rot. Bonds3

About 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methyl-3-sulfanylbutan-1-one

1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methyl-3-sulfanylbutan-1-one (PubChem CID 22905863) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methyl-3-sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methyl-3-sulfanylbutan-1-one
PubChem CID22905863
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methyl-3-sulfanylbutan-1-one
SMILESCC(C)(S)CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C19H28O2S/c1-17(2,3)13-8-12(15(20)10-19(6,7)22)9-14-16(13)21-11-18(14,4)5/h8-9,22H,10-11H2,1-7H3
InChIKeyCMZRYQPMOHISBC-UHFFFAOYSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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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)-3-methyl-3-sulfanylbutan-1-one?
The IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methyl-3-sulfanylbutan-1-one (CID 22905863) is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methyl-3-sulfanylbutan-1-one.
What is the SMILES notation for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methyl-3-sulfanylbutan-1-one?
The canonical SMILES for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methyl-3-sulfanylbutan-1-one is CC(C)(S)CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2.
What is the InChIKey of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methyl-3-sulfanylbutan-1-one?
The InChIKey is CMZRYQPMOHISBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S/c1-17(2,3)13-8-12(15(20)10-19(6,7)22)9-14-16(13)21-11-18(14,4)5/h8-9,22H,10-11H2,1-7H3.
What are the key properties of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methyl-3-sulfanylbutan-1-one?
1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methyl-3-sulfanylbutan-1-one has a molecular weight of 320.50 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 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)-3-methyl-3-sulfanylbutan-1-one is sourced from PubChem (CID 22905863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).