3,12-dithiatricyclo[12.4.0.05,10]octadeca-1(14),5(10)-diene

C16H24S2 — CID 586878

IUPAC3,12-dithiatricyclo[12.4.0.05,10]octadeca-1(14),5(10)-diene
SMILESC1CCC2=C(C1)CSCC1=C(CCCC1)CSC2
InChIInChI=1S/C16H24S2/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17-9-13(14)5-1/h1-12H2
InChIKeyRLDQBKUYHDLBDD-UHFFFAOYSA-N
MW280.50 g/mol
LogP5.21
Rot. Bonds

About 3,12-dithiatricyclo[12.4.0.05,10]octadeca-1(14),5(10)-diene

3,12-dithiatricyclo[12.4.0.05,10]octadeca-1(14),5(10)-diene (PubChem CID 586878) has the molecular formula C16H24S2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 3,12-dithiatricyclo[12.4.0.05,10]octadeca-1(14),5(10)-diene.

Molecular Properties

Compound Name3,12-dithiatricyclo[12.4.0.05,10]octadeca-1(14),5(10)-diene
PubChem CID586878
Molecular FormulaC16H24S2
Molecular Weight280.50 g/mol
Exact Mass280.13
IUPAC Name3,12-dithiatricyclo[12.4.0.05,10]octadeca-1(14),5(10)-diene
SMILESC1CCC2=C(C1)CSCC1=C(CCCC1)CSC2
InChIInChI=1S/C16H24S2/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17-9-13(14)5-1/h1-12H2
InChIKeyRLDQBKUYHDLBDD-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 55.21
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 3,12-dithiatricyclo[12.4.0.05,10]octadeca-1(14),5(10)-diene?
The IUPAC name of 3,12-dithiatricyclo[12.4.0.05,10]octadeca-1(14),5(10)-diene (CID 586878) is 3,12-dithiatricyclo[12.4.0.05,10]octadeca-1(14),5(10)-diene.
What is the SMILES notation for 3,12-dithiatricyclo[12.4.0.05,10]octadeca-1(14),5(10)-diene?
The canonical SMILES for 3,12-dithiatricyclo[12.4.0.05,10]octadeca-1(14),5(10)-diene is C1CCC2=C(C1)CSCC1=C(CCCC1)CSC2.
What is the InChIKey of 3,12-dithiatricyclo[12.4.0.05,10]octadeca-1(14),5(10)-diene?
The InChIKey is RLDQBKUYHDLBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24S2/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17-9-13(14)5-1/h1-12H2.
What are the key properties of 3,12-dithiatricyclo[12.4.0.05,10]octadeca-1(14),5(10)-diene?
3,12-dithiatricyclo[12.4.0.05,10]octadeca-1(14),5(10)-diene has a molecular weight of 280.50 g/mol, XLogP of 5.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dithiatricyclo[12.4.0.05,10]octadeca-1(14),5(10)-diene is sourced from PubChem (CID 586878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).