3-(2-methylfuran-3-yl)sulfanylpentanal

C10H14O2S — CID 87362384

IUPAC3-(2-methylfuran-3-yl)sulfanylpentanal
SMILESCCC(CC=O)Sc1ccoc1C
InChIInChI=1S/C10H14O2S/c1-3-9(4-6-11)13-10-5-7-12-8(10)2/h5-7,9H,3-4H2,1-2H3
InChIKeyXSAQHYMSNXVJKZ-UHFFFAOYSA-N
MW198.29 g/mol
LogP3.05
Rot. Bonds5

About 3-(2-methylfuran-3-yl)sulfanylpentanal

3-(2-methylfuran-3-yl)sulfanylpentanal (PubChem CID 87362384) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-(2-methylfuran-3-yl)sulfanylpentanal.

Molecular Properties

Compound Name3-(2-methylfuran-3-yl)sulfanylpentanal
PubChem CID87362384
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name3-(2-methylfuran-3-yl)sulfanylpentanal
SMILESCCC(CC=O)Sc1ccoc1C
InChIInChI=1S/C10H14O2S/c1-3-9(4-6-11)13-10-5-7-12-8(10)2/h5-7,9H,3-4H2,1-2H3
InChIKeyXSAQHYMSNXVJKZ-UHFFFAOYSA-N
XLogP3.05
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 53.05
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 3-(2-methylfuran-3-yl)sulfanylpentanal?
The IUPAC name of 3-(2-methylfuran-3-yl)sulfanylpentanal (CID 87362384) is 3-(2-methylfuran-3-yl)sulfanylpentanal.
What is the SMILES notation for 3-(2-methylfuran-3-yl)sulfanylpentanal?
The canonical SMILES for 3-(2-methylfuran-3-yl)sulfanylpentanal is CCC(CC=O)Sc1ccoc1C.
What is the InChIKey of 3-(2-methylfuran-3-yl)sulfanylpentanal?
The InChIKey is XSAQHYMSNXVJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-3-9(4-6-11)13-10-5-7-12-8(10)2/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 3-(2-methylfuran-3-yl)sulfanylpentanal?
3-(2-methylfuran-3-yl)sulfanylpentanal has a molecular weight of 198.29 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylfuran-3-yl)sulfanylpentanal is sourced from PubChem (CID 87362384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).