2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene

C13H7Cl2FS2 — CID 81104192

IUPAC2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
SMILESFc1ccc2cc(C(Cl)c3sccc3Cl)sc2c1
InChIInChI=1S/C13H7Cl2FS2/c14-9-3-4-17-13(9)12(15)11-5-7-1-2-8(16)6-10(7)18-11/h1-6,12H
InChIKeyYJAOUIFPYARQQS-UHFFFAOYSA-N
MW317.24 g/mol
LogP6.08
Rot. Bonds2

About 2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene

2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene (PubChem CID 81104192) has the molecular formula C13H7Cl2FS2 and a molecular weight of 317.24 g/mol. Its IUPAC name is 2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene.

Molecular Properties

Compound Name2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
PubChem CID81104192
Molecular FormulaC13H7Cl2FS2
Molecular Weight317.24 g/mol
Exact Mass315.94
IUPAC Name2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
SMILESFc1ccc2cc(C(Cl)c3sccc3Cl)sc2c1
InChIInChI=1S/C13H7Cl2FS2/c14-9-3-4-17-13(9)12(15)11-5-7-1-2-8(16)6-10(7)18-11/h1-6,12H
InChIKeyYJAOUIFPYARQQS-UHFFFAOYSA-N
XLogP6.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.24
LogP ≤ 56.08
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

2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene
CID 107477391
2-[chloro-(3,4-dichlorophenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104327
2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
CID 81104807
1-(3-chlorothiophen-2-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
CID 107361879
2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104121
2-chloro-5-[chloro-(3-chlorothiophen-2-yl)methyl]-3-methylthiophene
CID 102764724
1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
CID 105397335
2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81105638
1-(2-chlorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
CID 115801543
2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene
CID 81105626
2-[1-bromo-2-(2-chlorophenyl)ethyl]-6-fluoro-1-benzothiophene
CID 81104818
(4-bromo-5-chlorothiophen-2-yl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
CID 102828053

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene?
The IUPAC name of 2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene (CID 81104192) is 2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene.
What is the SMILES notation for 2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene?
The canonical SMILES for 2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene is Fc1ccc2cc(C(Cl)c3sccc3Cl)sc2c1.
What is the InChIKey of 2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene?
The InChIKey is YJAOUIFPYARQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2FS2/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-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene?
2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene has a molecular weight of 317.24 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene is sourced from PubChem (CID 81104192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).