5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran

C17H12BrClOS — CID 81128905

IUPAC5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
SMILESClC(c1ccc2c(c1)CCO2)c1csc2c(Br)cccc12
InChIInChI=1S/C17H12BrClOS/c18-14-3-1-2-12-13(9-21-17(12)14)16(19)11-4-5-15-10(8-11)6-7-20-15/h1-5,8-9,16H,6-7H2
InChIKeyFOFUWXMIQCEMSA-UHFFFAOYSA-N
MW379.71 g/mol
LogP5.93
Rot. Bonds2

About 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran

5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran (PubChem CID 81128905) has the molecular formula C17H12BrClOS and a molecular weight of 379.71 g/mol. Its IUPAC name is 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
PubChem CID81128905
Molecular FormulaC17H12BrClOS
Molecular Weight379.71 g/mol
Exact Mass377.95
IUPAC Name5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
SMILESClC(c1ccc2c(c1)CCO2)c1csc2c(Br)cccc12
InChIInChI=1S/C17H12BrClOS/c18-14-3-1-2-12-13(9-21-17(12)14)16(19)11-4-5-15-10(8-11)6-7-20-15/h1-5,8-9,16H,6-7H2
InChIKeyFOFUWXMIQCEMSA-UHFFFAOYSA-N
XLogP5.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.71
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran (CID 81128905) is 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran is ClC(c1ccc2c(c1)CCO2)c1csc2c(Br)cccc12.
What is the InChIKey of 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The InChIKey is FOFUWXMIQCEMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClOS/c18-14-3-1-2-12-13(9-21-17(12)14)16(19)11-4-5-15-10(8-11)6-7-20-15/h1-5,8-9,16H,6-7H2.
What are the key properties of 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran?
5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran has a molecular weight of 379.71 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 81128905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).