6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene

C12H16OS2 — CID 4582460

IUPAC6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene
SMILESc1cc2cc(c1)CSCCOCCSC2
InChIInChI=1S/C12H16OS2/c1-2-11-8-12(3-1)10-15-7-5-13-4-6-14-9-11/h1-3,8H,4-7,9-10H2
InChIKeyFFJVWROXKBHBGI-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.18
Rot. Bonds

About 6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene

6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene (PubChem CID 4582460) has the molecular formula C12H16OS2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene.

Molecular Properties

Compound Name6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene
PubChem CID4582460
Molecular FormulaC12H16OS2
Molecular Weight240.39 g/mol
Exact Mass240.06
IUPAC Name6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene
SMILESc1cc2cc(c1)CSCCOCCSC2
InChIInChI=1S/C12H16OS2/c1-2-11-8-12(3-1)10-15-7-5-13-4-6-14-9-11/h1-3,8H,4-7,9-10H2
InChIKeyFFJVWROXKBHBGI-UHFFFAOYSA-N
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The IUPAC name of 6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene (CID 4582460) is 6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene.
What is the SMILES notation for 6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The canonical SMILES for 6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene is c1cc2cc(c1)CSCCOCCSC2.
What is the InChIKey of 6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The InChIKey is FFJVWROXKBHBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS2/c1-2-11-8-12(3-1)10-15-7-5-13-4-6-14-9-11/h1-3,8H,4-7,9-10H2.
What are the key properties of 6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene has a molecular weight of 240.39 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxa-3,9-dithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene is sourced from PubChem (CID 4582460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).