3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde

C10H7BrOS2 — CID 131033948

IUPAC3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1cc(S)c2c(CBr)csc2c1
InChIInChI=1S/C10H7BrOS2/c11-3-7-5-14-9-2-6(4-12)1-8(13)10(7)9/h1-2,4-5,13H,3H2
InChIKeyTWFVLNVKYPGFBT-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.90
Rot. Bonds2

About 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde

3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde (PubChem CID 131033948) has the molecular formula C10H7BrOS2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde
PubChem CID131033948
Molecular FormulaC10H7BrOS2
Molecular Weight287.20 g/mol
Exact Mass285.91
IUPAC Name3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1cc(S)c2c(CBr)csc2c1
InChIInChI=1S/C10H7BrOS2/c11-3-7-5-14-9-2-6(4-12)1-8(13)10(7)9/h1-2,4-5,13H,3H2
InChIKeyTWFVLNVKYPGFBT-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde (CID 131033948) is 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde is O=Cc1cc(S)c2c(CBr)csc2c1.
What is the InChIKey of 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde?
The InChIKey is TWFVLNVKYPGFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrOS2/c11-3-7-5-14-9-2-6(4-12)1-8(13)10(7)9/h1-2,4-5,13H,3H2.
What are the key properties of 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde?
3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde has a molecular weight of 287.20 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 131033948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).