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

C14H11ClOS — CID 61084398

IUPAC3-[1-benzothiophen-3-yl(chloro)methyl]-2-methylfuran
SMILESCc1occc1C(Cl)c1csc2ccccc12
InChIInChI=1S/C14H11ClOS/c1-9-10(6-7-16-9)14(15)12-8-17-13-5-3-2-4-11(12)13/h2-8,14H,1H3
InChIKeyBYLGOZVEILJSPH-UHFFFAOYSA-N
MW262.76 g/mol
LogP5.13
Rot. Bonds2

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

3-[1-benzothiophen-3-yl(chloro)methyl]-2-methylfuran (PubChem CID 61084398) has the molecular formula C14H11ClOS and a molecular weight of 262.76 g/mol. Its IUPAC name is 3-[1-benzothiophen-3-yl(chloro)methyl]-2-methylfuran.

Molecular Properties

Compound Name3-[1-benzothiophen-3-yl(chloro)methyl]-2-methylfuran
PubChem CID61084398
Molecular FormulaC14H11ClOS
Molecular Weight262.76 g/mol
Exact Mass262.02
IUPAC Name3-[1-benzothiophen-3-yl(chloro)methyl]-2-methylfuran
SMILESCc1occc1C(Cl)c1csc2ccccc12
InChIInChI=1S/C14H11ClOS/c1-9-10(6-7-16-9)14(15)12-8-17-13-5-3-2-4-11(12)13/h2-8,14H,1H3
InChIKeyBYLGOZVEILJSPH-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 3-[1-benzothiophen-3-yl(chloro)methyl]-2-methylfuran?
The IUPAC name of 3-[1-benzothiophen-3-yl(chloro)methyl]-2-methylfuran (CID 61084398) is 3-[1-benzothiophen-3-yl(chloro)methyl]-2-methylfuran.
What is the SMILES notation for 3-[1-benzothiophen-3-yl(chloro)methyl]-2-methylfuran?
The canonical SMILES for 3-[1-benzothiophen-3-yl(chloro)methyl]-2-methylfuran is Cc1occc1C(Cl)c1csc2ccccc12.
What is the InChIKey of 3-[1-benzothiophen-3-yl(chloro)methyl]-2-methylfuran?
The InChIKey is BYLGOZVEILJSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClOS/c1-9-10(6-7-16-9)14(15)12-8-17-13-5-3-2-4-11(12)13/h2-8,14H,1H3.
What are the key properties of 3-[1-benzothiophen-3-yl(chloro)methyl]-2-methylfuran?
3-[1-benzothiophen-3-yl(chloro)methyl]-2-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 3-[1-benzothiophen-3-yl(chloro)methyl]-2-methylfuran is sourced from PubChem (CID 61084398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).