5-(1,1-dioxo-2,5-dihydrothiophen-2-yl)pentanal

C9H14O3S — CID 13152976

IUPAC5-(1,1-dioxo-2,5-dihydrothiophen-2-yl)pentanal
SMILESO=CCCCCC1C=CCS1(=O)=O
InChIInChI=1S/C9H14O3S/c10-7-3-1-2-5-9-6-4-8-13(9,11)12/h4,6-7,9H,1-3,5,8H2
InChIKeyIVYTXHZMQRHMBJ-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.10
Rot. Bonds5

About 5-(1,1-dioxo-2,5-dihydrothiophen-2-yl)pentanal

5-(1,1-dioxo-2,5-dihydrothiophen-2-yl)pentanal (PubChem CID 13152976) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is 5-(1,1-dioxo-2,5-dihydrothiophen-2-yl)pentanal.

Molecular Properties

Compound Name5-(1,1-dioxo-2,5-dihydrothiophen-2-yl)pentanal
PubChem CID13152976
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name5-(1,1-dioxo-2,5-dihydrothiophen-2-yl)pentanal
SMILESO=CCCCCC1C=CCS1(=O)=O
InChIInChI=1S/C9H14O3S/c10-7-3-1-2-5-9-6-4-8-13(9,11)12/h4,6-7,9H,1-3,5,8H2
InChIKeyIVYTXHZMQRHMBJ-UHFFFAOYSA-N
XLogP1.10
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.10
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxo-2,5-dihydrothiophen-2-yl)pentanal?
The IUPAC name of 5-(1,1-dioxo-2,5-dihydrothiophen-2-yl)pentanal (CID 13152976) is 5-(1,1-dioxo-2,5-dihydrothiophen-2-yl)pentanal.
What is the SMILES notation for 5-(1,1-dioxo-2,5-dihydrothiophen-2-yl)pentanal?
The canonical SMILES for 5-(1,1-dioxo-2,5-dihydrothiophen-2-yl)pentanal is O=CCCCCC1C=CCS1(=O)=O.
What is the InChIKey of 5-(1,1-dioxo-2,5-dihydrothiophen-2-yl)pentanal?
The InChIKey is IVYTXHZMQRHMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c10-7-3-1-2-5-9-6-4-8-13(9,11)12/h4,6-7,9H,1-3,5,8H2.
What are the key properties of 5-(1,1-dioxo-2,5-dihydrothiophen-2-yl)pentanal?
5-(1,1-dioxo-2,5-dihydrothiophen-2-yl)pentanal has a molecular weight of 202.27 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxo-2,5-dihydrothiophen-2-yl)pentanal is sourced from PubChem (CID 13152976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).