2-[(E)-but-2-enyl]-3-[2-[(E)-but-2-enyl]thiolan-3-yl]oxythiolane

C16H26OS2 — CID 90401555

IUPAC2-[(E)-but-2-enyl]-3-[2-[(E)-but-2-enyl]thiolan-3-yl]oxythiolane
SMILESC/C=C/CC1SCCC1OC1CCSC1C/C=C/C
InChIInChI=1S/C16H26OS2/c1-3-5-7-15-13(9-11-18-15)17-14-10-12-19-16(14)8-6-4-2/h3-6,13-16H,7-12H2,1-2H3/b5-3+,6-4+
InChIKeyKEAICKSCNBRPKK-GGWOSOGESA-N
MW298.52 g/mol
LogP4.68
Rot. Bonds6

About 2-[(E)-but-2-enyl]-3-[2-[(E)-but-2-enyl]thiolan-3-yl]oxythiolane

2-[(E)-but-2-enyl]-3-[2-[(E)-but-2-enyl]thiolan-3-yl]oxythiolane (PubChem CID 90401555) has the molecular formula C16H26OS2 and a molecular weight of 298.52 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-3-[2-[(E)-but-2-enyl]thiolan-3-yl]oxythiolane.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-3-[2-[(E)-but-2-enyl]thiolan-3-yl]oxythiolane
PubChem CID90401555
Molecular FormulaC16H26OS2
Molecular Weight298.52 g/mol
Exact Mass298.14
IUPAC Name2-[(E)-but-2-enyl]-3-[2-[(E)-but-2-enyl]thiolan-3-yl]oxythiolane
SMILESC/C=C/CC1SCCC1OC1CCSC1C/C=C/C
InChIInChI=1S/C16H26OS2/c1-3-5-7-15-13(9-11-18-15)17-14-10-12-19-16(14)8-6-4-2/h3-6,13-16H,7-12H2,1-2H3/b5-3+,6-4+
InChIKeyKEAICKSCNBRPKK-GGWOSOGESA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.52
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]-3-[2-[(E)-but-2-enyl]thiolan-3-yl]oxythiolane?
The IUPAC name of 2-[(E)-but-2-enyl]-3-[2-[(E)-but-2-enyl]thiolan-3-yl]oxythiolane (CID 90401555) is 2-[(E)-but-2-enyl]-3-[2-[(E)-but-2-enyl]thiolan-3-yl]oxythiolane.
What is the SMILES notation for 2-[(E)-but-2-enyl]-3-[2-[(E)-but-2-enyl]thiolan-3-yl]oxythiolane?
The canonical SMILES for 2-[(E)-but-2-enyl]-3-[2-[(E)-but-2-enyl]thiolan-3-yl]oxythiolane is C/C=C/CC1SCCC1OC1CCSC1C/C=C/C.
What is the InChIKey of 2-[(E)-but-2-enyl]-3-[2-[(E)-but-2-enyl]thiolan-3-yl]oxythiolane?
The InChIKey is KEAICKSCNBRPKK-GGWOSOGESA-N. The full InChI is InChI=1S/C16H26OS2/c1-3-5-7-15-13(9-11-18-15)17-14-10-12-19-16(14)8-6-4-2/h3-6,13-16H,7-12H2,1-2H3/b5-3+,6-4+.
What are the key properties of 2-[(E)-but-2-enyl]-3-[2-[(E)-but-2-enyl]thiolan-3-yl]oxythiolane?
2-[(E)-but-2-enyl]-3-[2-[(E)-but-2-enyl]thiolan-3-yl]oxythiolane has a molecular weight of 298.52 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-3-[2-[(E)-but-2-enyl]thiolan-3-yl]oxythiolane is sourced from PubChem (CID 90401555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).