2-[(3-bromothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene

C13H7BrClFS2 — CID 81104194

IUPAC2-[(3-bromothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene
SMILESFc1ccc2cc(C(Cl)c3sccc3Br)sc2c1
InChIInChI=1S/C13H7BrClFS2/c14-9-3-4-17-13(9)12(15)11-5-7-1-2-8(16)6-10(7)18-11/h1-6,12H
InChIKeyNBJQLLLNSIVJRG-UHFFFAOYSA-N
MW361.69 g/mol
LogP6.19
Rot. Bonds2

About 2-[(3-bromothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene

2-[(3-bromothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene (PubChem CID 81104194) has the molecular formula C13H7BrClFS2 and a molecular weight of 361.69 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene
PubChem CID81104194
Molecular FormulaC13H7BrClFS2
Molecular Weight361.69 g/mol
Exact Mass359.88
IUPAC Name2-[(3-bromothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene
SMILESFc1ccc2cc(C(Cl)c3sccc3Br)sc2c1
InChIInChI=1S/C13H7BrClFS2/c14-9-3-4-17-13(9)12(15)11-5-7-1-2-8(16)6-10(7)18-11/h1-6,12H
InChIKeyNBJQLLLNSIVJRG-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.69
LogP ≤ 56.19
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-[(3-bromothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene?
The IUPAC name of 2-[(3-bromothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene (CID 81104194) is 2-[(3-bromothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene is Fc1ccc2cc(C(Cl)c3sccc3Br)sc2c1.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene?
The InChIKey is NBJQLLLNSIVJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFS2/c14-9-3-4-17-13(9)12(15)11-5-7-1-2-8(16)6-10(7)18-11/h1-6,12H.
What are the key properties of 2-[(3-bromothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene?
2-[(3-bromothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene has a molecular weight of 361.69 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)-chloromethyl]-6-fluoro-1-benzothiophene is sourced from PubChem (CID 81104194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).