1,4-dithiacycloicosa-7,17-diene

C18H32S2 — CID 67674430

IUPAC1,4-dithiacycloicosa-7,17-diene
SMILESC1=CCCSCCSCCC=CCCCCCCCC1
InChIInChI=1S/C18H32S2/c1-2-4-6-8-10-12-14-16-20-18-17-19-15-13-11-9-7-5-3-1/h9-12H,1-8,13-18H2
InChIKeyKFTZIZYSHCOOEG-UHFFFAOYSA-N
MW312.59 g/mol
LogP6.48
Rot. Bonds

About 1,4-dithiacycloicosa-7,17-diene

1,4-dithiacycloicosa-7,17-diene (PubChem CID 67674430) has the molecular formula C18H32S2 and a molecular weight of 312.59 g/mol. Its IUPAC name is 1,4-dithiacycloicosa-7,17-diene.

Molecular Properties

Compound Name1,4-dithiacycloicosa-7,17-diene
PubChem CID67674430
Molecular FormulaC18H32S2
Molecular Weight312.59 g/mol
Exact Mass312.19
IUPAC Name1,4-dithiacycloicosa-7,17-diene
SMILESC1=CCCSCCSCCC=CCCCCCCCC1
InChIInChI=1S/C18H32S2/c1-2-4-6-8-10-12-14-16-20-18-17-19-15-13-11-9-7-5-3-1/h9-12H,1-8,13-18H2
InChIKeyKFTZIZYSHCOOEG-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.59
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,4-dithiacycloicosa-7,17-diene?
The IUPAC name of 1,4-dithiacycloicosa-7,17-diene (CID 67674430) is 1,4-dithiacycloicosa-7,17-diene.
What is the SMILES notation for 1,4-dithiacycloicosa-7,17-diene?
The canonical SMILES for 1,4-dithiacycloicosa-7,17-diene is C1=CCCSCCSCCC=CCCCCCCCC1.
What is the InChIKey of 1,4-dithiacycloicosa-7,17-diene?
The InChIKey is KFTZIZYSHCOOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32S2/c1-2-4-6-8-10-12-14-16-20-18-17-19-15-13-11-9-7-5-3-1/h9-12H,1-8,13-18H2.
What are the key properties of 1,4-dithiacycloicosa-7,17-diene?
1,4-dithiacycloicosa-7,17-diene has a molecular weight of 312.59 g/mol, XLogP of 6.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithiacycloicosa-7,17-diene is sourced from PubChem (CID 67674430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).