5-(3-methyl-1,4-thiazepan-4-yl)furan-2-carbaldehyde

C11H15NO2S — CID 165460877

IUPAC5-(3-methyl-1,4-thiazepan-4-yl)furan-2-carbaldehyde
SMILESCC1CSCCCN1c1ccc(C=O)o1
InChIInChI=1S/C11H15NO2S/c1-9-8-15-6-2-5-12(9)11-4-3-10(7-13)14-11/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyVKBRFPUUXUMVQO-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.42
Rot. Bonds2

About 5-(3-methyl-1,4-thiazepan-4-yl)furan-2-carbaldehyde

5-(3-methyl-1,4-thiazepan-4-yl)furan-2-carbaldehyde (PubChem CID 165460877) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 5-(3-methyl-1,4-thiazepan-4-yl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(3-methyl-1,4-thiazepan-4-yl)furan-2-carbaldehyde
PubChem CID165460877
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name5-(3-methyl-1,4-thiazepan-4-yl)furan-2-carbaldehyde
SMILESCC1CSCCCN1c1ccc(C=O)o1
InChIInChI=1S/C11H15NO2S/c1-9-8-15-6-2-5-12(9)11-4-3-10(7-13)14-11/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyVKBRFPUUXUMVQO-UHFFFAOYSA-N
XLogP2.42
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-methyl-1,4-thiazepan-4-yl)furan-2-carbaldehyde?
The IUPAC name of 5-(3-methyl-1,4-thiazepan-4-yl)furan-2-carbaldehyde (CID 165460877) is 5-(3-methyl-1,4-thiazepan-4-yl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(3-methyl-1,4-thiazepan-4-yl)furan-2-carbaldehyde?
The canonical SMILES for 5-(3-methyl-1,4-thiazepan-4-yl)furan-2-carbaldehyde is CC1CSCCCN1c1ccc(C=O)o1.
What is the InChIKey of 5-(3-methyl-1,4-thiazepan-4-yl)furan-2-carbaldehyde?
The InChIKey is VKBRFPUUXUMVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-9-8-15-6-2-5-12(9)11-4-3-10(7-13)14-11/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of 5-(3-methyl-1,4-thiazepan-4-yl)furan-2-carbaldehyde?
5-(3-methyl-1,4-thiazepan-4-yl)furan-2-carbaldehyde has a molecular weight of 225.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,4-thiazepan-4-yl)furan-2-carbaldehyde is sourced from PubChem (CID 165460877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).