3,4,13,14-tetrathiatricyclo[14.4.0.06,11]icosa-1(16),6(11)-diene

C16H24S4 — CID 572259

IUPAC3,4,13,14-tetrathiatricyclo[14.4.0.06,11]icosa-1(16),6(11)-diene
SMILESC1CCC2=C(C1)CSSCC1=C(CCCC1)CSSC2
InChIInChI=1S/C16H24S4/c1-2-6-14-10-18-20-12-16-8-4-3-7-15(16)11-19-17-9-13(14)5-1/h1-12H2
InChIKeyFYIPVCSCLNTYDM-UHFFFAOYSA-N
MW344.64 g/mol
LogP6.50
Rot. Bonds

About 3,4,13,14-tetrathiatricyclo[14.4.0.06,11]icosa-1(16),6(11)-diene

3,4,13,14-tetrathiatricyclo[14.4.0.06,11]icosa-1(16),6(11)-diene (PubChem CID 572259) has the molecular formula C16H24S4 and a molecular weight of 344.64 g/mol. Its IUPAC name is 3,4,13,14-tetrathiatricyclo[14.4.0.06,11]icosa-1(16),6(11)-diene.

Molecular Properties

Compound Name3,4,13,14-tetrathiatricyclo[14.4.0.06,11]icosa-1(16),6(11)-diene
PubChem CID572259
Molecular FormulaC16H24S4
Molecular Weight344.64 g/mol
Exact Mass344.08
IUPAC Name3,4,13,14-tetrathiatricyclo[14.4.0.06,11]icosa-1(16),6(11)-diene
SMILESC1CCC2=C(C1)CSSCC1=C(CCCC1)CSSC2
InChIInChI=1S/C16H24S4/c1-2-6-14-10-18-20-12-16-8-4-3-7-15(16)11-19-17-9-13(14)5-1/h1-12H2
InChIKeyFYIPVCSCLNTYDM-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.64
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,13,14-tetrathiatricyclo[14.4.0.06,11]icosa-1(16),6(11)-diene?
The IUPAC name of 3,4,13,14-tetrathiatricyclo[14.4.0.06,11]icosa-1(16),6(11)-diene (CID 572259) is 3,4,13,14-tetrathiatricyclo[14.4.0.06,11]icosa-1(16),6(11)-diene.
What is the SMILES notation for 3,4,13,14-tetrathiatricyclo[14.4.0.06,11]icosa-1(16),6(11)-diene?
The canonical SMILES for 3,4,13,14-tetrathiatricyclo[14.4.0.06,11]icosa-1(16),6(11)-diene is C1CCC2=C(C1)CSSCC1=C(CCCC1)CSSC2.
What is the InChIKey of 3,4,13,14-tetrathiatricyclo[14.4.0.06,11]icosa-1(16),6(11)-diene?
The InChIKey is FYIPVCSCLNTYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24S4/c1-2-6-14-10-18-20-12-16-8-4-3-7-15(16)11-19-17-9-13(14)5-1/h1-12H2.
What are the key properties of 3,4,13,14-tetrathiatricyclo[14.4.0.06,11]icosa-1(16),6(11)-diene?
3,4,13,14-tetrathiatricyclo[14.4.0.06,11]icosa-1(16),6(11)-diene has a molecular weight of 344.64 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,13,14-tetrathiatricyclo[14.4.0.06,11]icosa-1(16),6(11)-diene is sourced from PubChem (CID 572259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).