8-(1,1-dioxothian-4-ylidene)octanal

C13H22O3S — CID 170976764

IUPAC8-(1,1-dioxothian-4-ylidene)octanal
SMILESO=CCCCCCCC=C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H22O3S/c14-10-6-4-2-1-3-5-7-13-8-11-17(15,16)12-9-13/h7,10H,1-6,8-9,11-12H2
InChIKeyIAEJFLCKZSRULZ-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.66
Rot. Bonds7

About 8-(1,1-dioxothian-4-ylidene)octanal

8-(1,1-dioxothian-4-ylidene)octanal (PubChem CID 170976764) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is 8-(1,1-dioxothian-4-ylidene)octanal.

Molecular Properties

Compound Name8-(1,1-dioxothian-4-ylidene)octanal
PubChem CID170976764
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name8-(1,1-dioxothian-4-ylidene)octanal
SMILESO=CCCCCCCC=C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H22O3S/c14-10-6-4-2-1-3-5-7-13-8-11-17(15,16)12-9-13/h7,10H,1-6,8-9,11-12H2
InChIKeyIAEJFLCKZSRULZ-UHFFFAOYSA-N
XLogP2.66
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.66
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 8-(1,1-dioxothian-4-ylidene)octanal?
The IUPAC name of 8-(1,1-dioxothian-4-ylidene)octanal (CID 170976764) is 8-(1,1-dioxothian-4-ylidene)octanal.
What is the SMILES notation for 8-(1,1-dioxothian-4-ylidene)octanal?
The canonical SMILES for 8-(1,1-dioxothian-4-ylidene)octanal is O=CCCCCCCC=C1CCS(=O)(=O)CC1.
What is the InChIKey of 8-(1,1-dioxothian-4-ylidene)octanal?
The InChIKey is IAEJFLCKZSRULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c14-10-6-4-2-1-3-5-7-13-8-11-17(15,16)12-9-13/h7,10H,1-6,8-9,11-12H2.
What are the key properties of 8-(1,1-dioxothian-4-ylidene)octanal?
8-(1,1-dioxothian-4-ylidene)octanal has a molecular weight of 258.38 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,1-dioxothian-4-ylidene)octanal is sourced from PubChem (CID 170976764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).