5-(methylsulfanylmethyl)furan-2-carbaldehyde

C7H8O2S — CID 39870752

IUPAC5-(methylsulfanylmethyl)furan-2-carbaldehyde
SMILESCSCc1ccc(C=O)o1
InChIInChI=1S/C7H8O2S/c1-10-5-7-3-2-6(4-8)9-7/h2-4H,5H2,1H3
InChIKeyRSOMHZIAWGSUFR-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.96
Rot. Bonds3

About 5-(methylsulfanylmethyl)furan-2-carbaldehyde

5-(methylsulfanylmethyl)furan-2-carbaldehyde (PubChem CID 39870752) has the molecular formula C7H8O2S and a molecular weight of 156.21 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)furan-2-carbaldehyde
PubChem CID39870752
Molecular FormulaC7H8O2S
Molecular Weight156.21 g/mol
Exact Mass156.02
IUPAC Name5-(methylsulfanylmethyl)furan-2-carbaldehyde
SMILESCSCc1ccc(C=O)o1
InChIInChI=1S/C7H8O2S/c1-10-5-7-3-2-6(4-8)9-7/h2-4H,5H2,1H3
InChIKeyRSOMHZIAWGSUFR-UHFFFAOYSA-N
XLogP1.96
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfanylmethyl)furan-2-carbaldehyde?
The IUPAC name of 5-(methylsulfanylmethyl)furan-2-carbaldehyde (CID 39870752) is 5-(methylsulfanylmethyl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(methylsulfanylmethyl)furan-2-carbaldehyde?
The canonical SMILES for 5-(methylsulfanylmethyl)furan-2-carbaldehyde is CSCc1ccc(C=O)o1.
What is the InChIKey of 5-(methylsulfanylmethyl)furan-2-carbaldehyde?
The InChIKey is RSOMHZIAWGSUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S/c1-10-5-7-3-2-6(4-8)9-7/h2-4H,5H2,1H3.
What are the key properties of 5-(methylsulfanylmethyl)furan-2-carbaldehyde?
5-(methylsulfanylmethyl)furan-2-carbaldehyde has a molecular weight of 156.21 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanylmethyl)furan-2-carbaldehyde is sourced from PubChem (CID 39870752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).