2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran

C14H12BrClOS — CID 79991267

IUPAC2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(C(Cl)C2Cc3ccccc3O2)sc1Br
InChIInChI=1S/C14H12BrClOS/c1-8-6-12(18-14(8)15)13(16)11-7-9-4-2-3-5-10(9)17-11/h2-6,11,13H,7H2,1H3
InChIKeyHKWYRGFZDGLNLF-UHFFFAOYSA-N
MW343.67 g/mol
LogP5.10
Rot. Bonds2

About 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran

2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran (PubChem CID 79991267) has the molecular formula C14H12BrClOS and a molecular weight of 343.67 g/mol. Its IUPAC name is 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
PubChem CID79991267
Molecular FormulaC14H12BrClOS
Molecular Weight343.67 g/mol
Exact Mass341.95
IUPAC Name2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(C(Cl)C2Cc3ccccc3O2)sc1Br
InChIInChI=1S/C14H12BrClOS/c1-8-6-12(18-14(8)15)13(16)11-7-9-4-2-3-5-10(9)17-11/h2-6,11,13H,7H2,1H3
InChIKeyHKWYRGFZDGLNLF-UHFFFAOYSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.67
LogP ≤ 55.10
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 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran (CID 79991267) is 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran is Cc1cc(C(Cl)C2Cc3ccccc3O2)sc1Br.
What is the InChIKey of 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The InChIKey is HKWYRGFZDGLNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClOS/c1-8-6-12(18-14(8)15)13(16)11-7-9-4-2-3-5-10(9)17-11/h2-6,11,13H,7H2,1H3.
What are the key properties of 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran?
2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran has a molecular weight of 343.67 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 79991267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).