5-(2-methylbutylsulfinylmethyl)furan-2-carbaldehyde

C11H16O3S — CID 107767810

IUPAC5-(2-methylbutylsulfinylmethyl)furan-2-carbaldehyde
SMILESCCC(C)CS(=O)Cc1ccc(C=O)o1
InChIInChI=1S/C11H16O3S/c1-3-9(2)7-15(13)8-11-5-4-10(6-12)14-11/h4-6,9H,3,7-8H2,1-2H3
InChIKeyLAXMTJMBCJXBFJ-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.39
Rot. Bonds6

About 5-(2-methylbutylsulfinylmethyl)furan-2-carbaldehyde

5-(2-methylbutylsulfinylmethyl)furan-2-carbaldehyde (PubChem CID 107767810) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 5-(2-methylbutylsulfinylmethyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(2-methylbutylsulfinylmethyl)furan-2-carbaldehyde
PubChem CID107767810
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name5-(2-methylbutylsulfinylmethyl)furan-2-carbaldehyde
SMILESCCC(C)CS(=O)Cc1ccc(C=O)o1
InChIInChI=1S/C11H16O3S/c1-3-9(2)7-15(13)8-11-5-4-10(6-12)14-11/h4-6,9H,3,7-8H2,1-2H3
InChIKeyLAXMTJMBCJXBFJ-UHFFFAOYSA-N
XLogP2.39
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.39
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-(2-methylbutylsulfinylmethyl)furan-2-carbaldehyde?
The IUPAC name of 5-(2-methylbutylsulfinylmethyl)furan-2-carbaldehyde (CID 107767810) is 5-(2-methylbutylsulfinylmethyl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(2-methylbutylsulfinylmethyl)furan-2-carbaldehyde?
The canonical SMILES for 5-(2-methylbutylsulfinylmethyl)furan-2-carbaldehyde is CCC(C)CS(=O)Cc1ccc(C=O)o1.
What is the InChIKey of 5-(2-methylbutylsulfinylmethyl)furan-2-carbaldehyde?
The InChIKey is LAXMTJMBCJXBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-3-9(2)7-15(13)8-11-5-4-10(6-12)14-11/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 5-(2-methylbutylsulfinylmethyl)furan-2-carbaldehyde?
5-(2-methylbutylsulfinylmethyl)furan-2-carbaldehyde has a molecular weight of 228.31 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbutylsulfinylmethyl)furan-2-carbaldehyde is sourced from PubChem (CID 107767810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).