2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene

C14H10ClFS2 — CID 81104807

IUPAC2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
SMILESCc1ccc(C(Cl)c2cc3ccc(F)cc3s2)s1
InChIInChI=1S/C14H10ClFS2/c1-8-2-5-11(17-8)14(15)13-6-9-3-4-10(16)7-12(9)18-13/h2-7,14H,1H3
InChIKeyRMEXPMMHCGWQPZ-UHFFFAOYSA-N
MW296.82 g/mol
LogP5.74
Rot. Bonds2

About 2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene

2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene (PubChem CID 81104807) has the molecular formula C14H10ClFS2 and a molecular weight of 296.82 g/mol. Its IUPAC name is 2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene.

Molecular Properties

Compound Name2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
PubChem CID81104807
Molecular FormulaC14H10ClFS2
Molecular Weight296.82 g/mol
Exact Mass295.99
IUPAC Name2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
SMILESCc1ccc(C(Cl)c2cc3ccc(F)cc3s2)s1
InChIInChI=1S/C14H10ClFS2/c1-8-2-5-11(17-8)14(15)13-6-9-3-4-10(16)7-12(9)18-13/h2-7,14H,1H3
InChIKeyRMEXPMMHCGWQPZ-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.82
LogP ≤ 55.74
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-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene?
The IUPAC name of 2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene (CID 81104807) is 2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene.
What is the SMILES notation for 2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene?
The canonical SMILES for 2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene is Cc1ccc(C(Cl)c2cc3ccc(F)cc3s2)s1.
What is the InChIKey of 2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene?
The InChIKey is RMEXPMMHCGWQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFS2/c1-8-2-5-11(17-8)14(15)13-6-9-3-4-10(16)7-12(9)18-13/h2-7,14H,1H3.
What are the key properties of 2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene?
2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene has a molecular weight of 296.82 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene is sourced from PubChem (CID 81104807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).