2-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene

C13H6BrCl2FS2 — CID 81104126

IUPAC2-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene
SMILESFc1ccc2cc(C(Cl)c3cc(Cl)c(Br)s3)sc2c1
InChIInChI=1S/C13H6BrCl2FS2/c14-13-8(15)5-11(19-13)12(16)10-3-6-1-2-7(17)4-9(6)18-10/h1-5,12H
InChIKeyPUJCDCJYHSHITM-UHFFFAOYSA-N
MW396.13 g/mol
LogP6.85
Rot. Bonds2

About 2-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene

2-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene (PubChem CID 81104126) has the molecular formula C13H6BrCl2FS2 and a molecular weight of 396.13 g/mol. Its IUPAC name is 2-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene.

Molecular Properties

Compound Name2-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene
PubChem CID81104126
Molecular FormulaC13H6BrCl2FS2
Molecular Weight396.13 g/mol
Exact Mass393.85
IUPAC Name2-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene
SMILESFc1ccc2cc(C(Cl)c3cc(Cl)c(Br)s3)sc2c1
InChIInChI=1S/C13H6BrCl2FS2/c14-13-8(15)5-11(19-13)12(16)10-3-6-1-2-7(17)4-9(6)18-10/h1-5,12H
InChIKeyPUJCDCJYHSHITM-UHFFFAOYSA-N
XLogP6.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.13
LogP ≤ 56.85
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-chlorothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene?
The IUPAC name of 2-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene (CID 81104126) is 2-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene.
What is the SMILES notation for 2-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene?
The canonical SMILES for 2-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene is Fc1ccc2cc(C(Cl)c3cc(Cl)c(Br)s3)sc2c1.
What is the InChIKey of 2-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene?
The InChIKey is PUJCDCJYHSHITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrCl2FS2/c14-13-8(15)5-11(19-13)12(16)10-3-6-1-2-7(17)4-9(6)18-10/h1-5,12H.
What are the key properties of 2-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene?
2-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene has a molecular weight of 396.13 g/mol, XLogP of 6.85, 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-chlorothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene is sourced from PubChem (CID 81104126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).