4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde

C10H7BrOS2 — CID 130839267

IUPAC4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
SMILESCSc1cc(Br)c2ccsc2c1C=O
InChIInChI=1S/C10H7BrOS2/c1-13-9-4-8(11)6-2-3-14-10(6)7(9)5-12/h2-5H,1H3
InChIKeyVRDKDHDLCIHQHN-UHFFFAOYSA-N
MW287.20 g/mol
LogP4.20
Rot. Bonds2

About 4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde

4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde (PubChem CID 130839267) has the molecular formula C10H7BrOS2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
PubChem CID130839267
Molecular FormulaC10H7BrOS2
Molecular Weight287.20 g/mol
Exact Mass285.91
IUPAC Name4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
SMILESCSc1cc(Br)c2ccsc2c1C=O
InChIInChI=1S/C10H7BrOS2/c1-13-9-4-8(11)6-2-3-14-10(6)7(9)5-12/h2-5H,1H3
InChIKeyVRDKDHDLCIHQHN-UHFFFAOYSA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-7-(bromomethyl)-4-methylsulfanyl-1-benzothiophene
CID 130951781
5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde
CID 130839129
3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 130956610
6-iodo-4-methoxy-1-benzothiophene-7-carbaldehyde
CID 130913388
4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol
CID 131033759
7-bromo-4-chloro-6-methylsulfanyl-1-benzothiophene
CID 130970948
4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene
CID 130839750
4,7-dibromo-1-benzothiophene-5-carbaldehyde
CID 130914405
3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde
CID 11265458
6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 131123058
5-fluoro-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 131002434
6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde
CID 130941137

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde (CID 130839267) is 4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde is CSc1cc(Br)c2ccsc2c1C=O.
What is the InChIKey of 4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde?
The InChIKey is VRDKDHDLCIHQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrOS2/c1-13-9-4-8(11)6-2-3-14-10(6)7(9)5-12/h2-5H,1H3.
What are the key properties of 4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde?
4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde has a molecular weight of 287.20 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 130839267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).