3-thiophen-2-ylpentanal

C9H12OS — CID 83827070

IUPAC3-thiophen-2-ylpentanal
SMILESCCC(CC=O)c1cccs1
InChIInChI=1S/C9H12OS/c1-2-8(5-6-10)9-4-3-7-11-9/h3-4,6-8H,2,5H2,1H3
InChIKeyZOQJDMGDOHGZRN-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.83
Rot. Bonds4

About 3-thiophen-2-ylpentanal

3-thiophen-2-ylpentanal (PubChem CID 83827070) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 3-thiophen-2-ylpentanal.

Molecular Properties

Compound Name3-thiophen-2-ylpentanal
PubChem CID83827070
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name3-thiophen-2-ylpentanal
SMILESCCC(CC=O)c1cccs1
InChIInChI=1S/C9H12OS/c1-2-8(5-6-10)9-4-3-7-11-9/h3-4,6-8H,2,5H2,1H3
InChIKeyZOQJDMGDOHGZRN-UHFFFAOYSA-N
XLogP2.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-amino-3-thiophen-2-ylbutanal
CID 143655944
3-(dimethylamino)-3-thiophen-2-ylpropanal;hydrochloride
CID 87694662
2-hex-5-yn-3-ylthiophene
CID 83934801
2-(1-ethoxybutan-2-yl)thiophene
CID 91415896
2-thiophen-2-ylbutyl 2-methylprop-2-enoate
CID 56999397
(3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal
CID 23659888
(3R)-3-cyclopenta-1,4-dien-1-yl-3-thiophen-2-ylpropanal
CID 135006936
2-[(1R)-1-iodopropyl]thiophene
CID 142234064
4-thiophen-2-ylheptane-2,6-dione
CID 135077736
2-(2-thiophen-2-ylbutyl)benzoic acid
CID 23341830
2-tetradecan-7-ylthiophene
CID 137450901
(2S)-2-thiophen-2-ylpentan-1-amine
CID 54559295

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-ylpentanal?
The IUPAC name of 3-thiophen-2-ylpentanal (CID 83827070) is 3-thiophen-2-ylpentanal.
What is the SMILES notation for 3-thiophen-2-ylpentanal?
The canonical SMILES for 3-thiophen-2-ylpentanal is CCC(CC=O)c1cccs1.
What is the InChIKey of 3-thiophen-2-ylpentanal?
The InChIKey is ZOQJDMGDOHGZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-2-8(5-6-10)9-4-3-7-11-9/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 3-thiophen-2-ylpentanal?
3-thiophen-2-ylpentanal has a molecular weight of 168.26 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-ylpentanal is sourced from PubChem (CID 83827070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).