2-[1-benzothiophen-3-yl(chloro)methyl]-5-methylfuran

C14H11ClOS — CID 61084604

IUPAC2-[1-benzothiophen-3-yl(chloro)methyl]-5-methylfuran
SMILESCc1ccc(C(Cl)c2csc3ccccc23)o1
InChIInChI=1S/C14H11ClOS/c1-9-6-7-12(16-9)14(15)11-8-17-13-5-3-2-4-10(11)13/h2-8,14H,1H3
InChIKeyBYSQMBUQGXKKLK-UHFFFAOYSA-N
MW262.76 g/mol
LogP5.13
Rot. Bonds2

About 2-[1-benzothiophen-3-yl(chloro)methyl]-5-methylfuran

2-[1-benzothiophen-3-yl(chloro)methyl]-5-methylfuran (PubChem CID 61084604) has the molecular formula C14H11ClOS and a molecular weight of 262.76 g/mol. Its IUPAC name is 2-[1-benzothiophen-3-yl(chloro)methyl]-5-methylfuran.

Molecular Properties

Compound Name2-[1-benzothiophen-3-yl(chloro)methyl]-5-methylfuran
PubChem CID61084604
Molecular FormulaC14H11ClOS
Molecular Weight262.76 g/mol
Exact Mass262.02
IUPAC Name2-[1-benzothiophen-3-yl(chloro)methyl]-5-methylfuran
SMILESCc1ccc(C(Cl)c2csc3ccccc23)o1
InChIInChI=1S/C14H11ClOS/c1-9-6-7-12(16-9)14(15)11-8-17-13-5-3-2-4-10(11)13/h2-8,14H,1H3
InChIKeyBYSQMBUQGXKKLK-UHFFFAOYSA-N
XLogP5.13
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.76
LogP ≤ 55.13
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-[1-benzothiophen-3-yl(chloro)methyl]-5-methylfuran?
The IUPAC name of 2-[1-benzothiophen-3-yl(chloro)methyl]-5-methylfuran (CID 61084604) is 2-[1-benzothiophen-3-yl(chloro)methyl]-5-methylfuran.
What is the SMILES notation for 2-[1-benzothiophen-3-yl(chloro)methyl]-5-methylfuran?
The canonical SMILES for 2-[1-benzothiophen-3-yl(chloro)methyl]-5-methylfuran is Cc1ccc(C(Cl)c2csc3ccccc23)o1.
What is the InChIKey of 2-[1-benzothiophen-3-yl(chloro)methyl]-5-methylfuran?
The InChIKey is BYSQMBUQGXKKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClOS/c1-9-6-7-12(16-9)14(15)11-8-17-13-5-3-2-4-10(11)13/h2-8,14H,1H3.
What are the key properties of 2-[1-benzothiophen-3-yl(chloro)methyl]-5-methylfuran?
2-[1-benzothiophen-3-yl(chloro)methyl]-5-methylfuran has a molecular weight of 262.76 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzothiophen-3-yl(chloro)methyl]-5-methylfuran is sourced from PubChem (CID 61084604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).