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

C14H11BrOS — CID 55199928

IUPAC2-[1-benzothiophen-3-yl(bromo)methyl]-3-methylfuran
SMILESCc1ccoc1C(Br)c1csc2ccccc12
InChIInChI=1S/C14H11BrOS/c1-9-6-7-16-14(9)13(15)11-8-17-12-5-3-2-4-10(11)12/h2-8,13H,1H3
InChIKeyMMKSSLBKOUOUQC-UHFFFAOYSA-N
MW307.21 g/mol
LogP5.29
Rot. Bonds2

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

2-[1-benzothiophen-3-yl(bromo)methyl]-3-methylfuran (PubChem CID 55199928) has the molecular formula C14H11BrOS and a molecular weight of 307.21 g/mol. Its IUPAC name is 2-[1-benzothiophen-3-yl(bromo)methyl]-3-methylfuran.

Molecular Properties

Compound Name2-[1-benzothiophen-3-yl(bromo)methyl]-3-methylfuran
PubChem CID55199928
Molecular FormulaC14H11BrOS
Molecular Weight307.21 g/mol
Exact Mass305.97
IUPAC Name2-[1-benzothiophen-3-yl(bromo)methyl]-3-methylfuran
SMILESCc1ccoc1C(Br)c1csc2ccccc12
InChIInChI=1S/C14H11BrOS/c1-9-6-7-16-14(9)13(15)11-8-17-12-5-3-2-4-10(11)12/h2-8,13H,1H3
InChIKeyMMKSSLBKOUOUQC-UHFFFAOYSA-N
XLogP5.29
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.21
LogP ≤ 55.29
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(bromo)methyl]-3-methylfuran?
The IUPAC name of 2-[1-benzothiophen-3-yl(bromo)methyl]-3-methylfuran (CID 55199928) is 2-[1-benzothiophen-3-yl(bromo)methyl]-3-methylfuran.
What is the SMILES notation for 2-[1-benzothiophen-3-yl(bromo)methyl]-3-methylfuran?
The canonical SMILES for 2-[1-benzothiophen-3-yl(bromo)methyl]-3-methylfuran is Cc1ccoc1C(Br)c1csc2ccccc12.
What is the InChIKey of 2-[1-benzothiophen-3-yl(bromo)methyl]-3-methylfuran?
The InChIKey is MMKSSLBKOUOUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrOS/c1-9-6-7-16-14(9)13(15)11-8-17-12-5-3-2-4-10(11)12/h2-8,13H,1H3.
What are the key properties of 2-[1-benzothiophen-3-yl(bromo)methyl]-3-methylfuran?
2-[1-benzothiophen-3-yl(bromo)methyl]-3-methylfuran has a molecular weight of 307.21 g/mol, XLogP of 5.29, 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(bromo)methyl]-3-methylfuran is sourced from PubChem (CID 55199928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).