ethane;ethoxyethane;3-pentyldithiolane

C14H32OS2 — CID 143672531

IUPACethane;ethoxyethane;3-pentyldithiolane
SMILESCC.CCCCCC1CCSS1.CCOCC
InChIInChI=1S/C8H16S2.C4H10O.C2H6/c1-2-3-4-5-8-6-7-9-10-8;1-3-5-4-2;1-2/h8H,2-7H2,1H3;3-4H2,1-2H3;1-2H3
InChIKeyWQTQIFRBWNYOOM-UHFFFAOYSA-N
MW280.54 g/mol
LogP5.79
Rot. Bonds6

About ethane;ethoxyethane;3-pentyldithiolane

ethane;ethoxyethane;3-pentyldithiolane (PubChem CID 143672531) has the molecular formula C14H32OS2 and a molecular weight of 280.54 g/mol. Its IUPAC name is ethane;ethoxyethane;3-pentyldithiolane.

Molecular Properties

Compound Nameethane;ethoxyethane;3-pentyldithiolane
PubChem CID143672531
Molecular FormulaC14H32OS2
Molecular Weight280.54 g/mol
Exact Mass280.19
IUPAC Nameethane;ethoxyethane;3-pentyldithiolane
SMILESCC.CCCCCC1CCSS1.CCOCC
InChIInChI=1S/C8H16S2.C4H10O.C2H6/c1-2-3-4-5-8-6-7-9-10-8;1-3-5-4-2;1-2/h8H,2-7H2,1H3;3-4H2,1-2H3;1-2H3
InChIKeyWQTQIFRBWNYOOM-UHFFFAOYSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.54
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethoxyethane;3-pentyldithiolane?
The IUPAC name of ethane;ethoxyethane;3-pentyldithiolane (CID 143672531) is ethane;ethoxyethane;3-pentyldithiolane.
What is the SMILES notation for ethane;ethoxyethane;3-pentyldithiolane?
The canonical SMILES for ethane;ethoxyethane;3-pentyldithiolane is CC.CCCCCC1CCSS1.CCOCC.
What is the InChIKey of ethane;ethoxyethane;3-pentyldithiolane?
The InChIKey is WQTQIFRBWNYOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S2.C4H10O.C2H6/c1-2-3-4-5-8-6-7-9-10-8;1-3-5-4-2;1-2/h8H,2-7H2,1H3;3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;ethoxyethane;3-pentyldithiolane?
ethane;ethoxyethane;3-pentyldithiolane has a molecular weight of 280.54 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethoxyethane;3-pentyldithiolane is sourced from PubChem (CID 143672531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).