3-heptylthiophene;oxaldehyde

C13H20O2S — CID 175169306

IUPAC3-heptylthiophene;oxaldehyde
SMILESCCCCCCCc1ccsc1.O=CC=O
InChIInChI=1S/C11H18S.C2H2O2/c1-2-3-4-5-6-7-11-8-9-12-10-11;3-1-2-4/h8-10H,2-7H2,1H3;1-2H
InChIKeyGSYBWEWCIXVLEX-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.65
Rot. Bonds7

About 3-heptylthiophene;oxaldehyde

3-heptylthiophene;oxaldehyde (PubChem CID 175169306) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-heptylthiophene;oxaldehyde.

Molecular Properties

Compound Name3-heptylthiophene;oxaldehyde
PubChem CID175169306
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name3-heptylthiophene;oxaldehyde
SMILESCCCCCCCc1ccsc1.O=CC=O
InChIInChI=1S/C11H18S.C2H2O2/c1-2-3-4-5-6-7-11-8-9-12-10-11;3-1-2-4/h8-10H,2-7H2,1H3;1-2H
InChIKeyGSYBWEWCIXVLEX-UHFFFAOYSA-N
XLogP3.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-heptylthiophene;3-hexylthiophene
CID 159152668
CID 23070262
CID 23070262
N-(2-thiophen-3-ylethyl)decan-1-amine
CID 55194660
bis(3-icosylthiophene);1,3-thiazole
CID 174774056
5-thiophen-3-ylpentanal
CID 15807672
N-(2-thiophen-3-ylethyl)butan-1-amine
CID 60751767
1-thiophen-3-ylnonan-3-amine
CID 115857036
azane;3-propylthiophene
CID 174446539
12-thiophen-3-yldodecan-1-ol
CID 67533520
12-thiophen-3-yldodecane-1-thiol
CID 71363861
3-(6,6-dimethylheptyl)thiophene
CID 174801737
N-ethyl-3-thiophen-3-ylpropan-1-amine
CID 62529819

Frequently Asked Questions

What is the IUPAC name of 3-heptylthiophene;oxaldehyde?
The IUPAC name of 3-heptylthiophene;oxaldehyde (CID 175169306) is 3-heptylthiophene;oxaldehyde.
What is the SMILES notation for 3-heptylthiophene;oxaldehyde?
The canonical SMILES for 3-heptylthiophene;oxaldehyde is CCCCCCCc1ccsc1.O=CC=O.
What is the InChIKey of 3-heptylthiophene;oxaldehyde?
The InChIKey is GSYBWEWCIXVLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S.C2H2O2/c1-2-3-4-5-6-7-11-8-9-12-10-11;3-1-2-4/h8-10H,2-7H2,1H3;1-2H.
What are the key properties of 3-heptylthiophene;oxaldehyde?
3-heptylthiophene;oxaldehyde has a molecular weight of 240.37 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptylthiophene;oxaldehyde is sourced from PubChem (CID 175169306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).