5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran

C15H15ClOS — CID 107294360

IUPAC5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Cl)c3ccsc3)cc21
InChIInChI=1S/C15H15ClOS/c1-15(2)9-17-13-4-3-10(7-12(13)15)14(16)11-5-6-18-8-11/h3-8,14H,9H2,1-2H3
InChIKeyCFPCEAQNIVHIDY-UHFFFAOYSA-N
MW278.80 g/mol
LogP4.75
Rot. Bonds2

About 5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran

5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran (PubChem CID 107294360) has the molecular formula C15H15ClOS and a molecular weight of 278.80 g/mol. Its IUPAC name is 5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran.

Molecular Properties

Compound Name5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
PubChem CID107294360
Molecular FormulaC15H15ClOS
Molecular Weight278.80 g/mol
Exact Mass278.05
IUPAC Name5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Cl)c3ccsc3)cc21
InChIInChI=1S/C15H15ClOS/c1-15(2)9-17-13-4-3-10(7-12(13)15)14(16)11-5-6-18-8-11/h3-8,14H,9H2,1-2H3
InChIKeyCFPCEAQNIVHIDY-UHFFFAOYSA-N
XLogP4.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.80
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[chloro-(3,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294269
5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294378
5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107992313
5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran
CID 107959246
5-[chloro-(2,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294266
5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294244
5-[chloro-(2-methylcyclopropyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294248
(3-chlorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294119
6-[chloro(thiophen-3-yl)methyl]-3,4-dihydro-2H-chromene
CID 61084871
5-(1-bromo-2-methylpropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294445
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-iodophenyl)methanol
CID 107294086
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)propan-1-amine
CID 107293478

Frequently Asked Questions

What is the IUPAC name of 5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The IUPAC name of 5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran (CID 107294360) is 5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran.
What is the SMILES notation for 5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The canonical SMILES for 5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran is CC1(C)COc2ccc(C(Cl)c3ccsc3)cc21.
What is the InChIKey of 5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The InChIKey is CFPCEAQNIVHIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClOS/c1-15(2)9-17-13-4-3-10(7-12(13)15)14(16)11-5-6-18-8-11/h3-8,14H,9H2,1-2H3.
What are the key properties of 5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran?
5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran has a molecular weight of 278.80 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran is sourced from PubChem (CID 107294360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).