2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(11),3(9)-diene

C14H20S2 — CID 5323613

IUPAC2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(11),3(9)-diene
SMILESC1CCC2=C(CC1)SC1=C(CCCCC1)S2
InChIInChI=1S/C14H20S2/c1-3-7-11-12(8-4-1)16-14-10-6-2-5-9-13(14)15-11/h1-10H2
InChIKeyHKYYNGHXIMEFAN-UHFFFAOYSA-N
MW252.45 g/mol
LogP5.82
Rot. Bonds

About 2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(11),3(9)-diene

2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(11),3(9)-diene (PubChem CID 5323613) has the molecular formula C14H20S2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(11),3(9)-diene.

Molecular Properties

Compound Name2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(11),3(9)-diene
PubChem CID5323613
Molecular FormulaC14H20S2
Molecular Weight252.45 g/mol
Exact Mass252.10
IUPAC Name2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(11),3(9)-diene
SMILESC1CCC2=C(CC1)SC1=C(CCCCC1)S2
InChIInChI=1S/C14H20S2/c1-3-7-11-12(8-4-1)16-14-10-6-2-5-9-13(14)15-11/h1-10H2
InChIKeyHKYYNGHXIMEFAN-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.45
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(11),3(9)-diene?
The IUPAC name of 2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(11),3(9)-diene (CID 5323613) is 2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(11),3(9)-diene.
What is the SMILES notation for 2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(11),3(9)-diene?
The canonical SMILES for 2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(11),3(9)-diene is C1CCC2=C(CC1)SC1=C(CCCCC1)S2.
What is the InChIKey of 2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(11),3(9)-diene?
The InChIKey is HKYYNGHXIMEFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20S2/c1-3-7-11-12(8-4-1)16-14-10-6-2-5-9-13(14)15-11/h1-10H2.
What are the key properties of 2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(11),3(9)-diene?
2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(11),3(9)-diene has a molecular weight of 252.45 g/mol, XLogP of 5.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-dithiatricyclo[9.5.0.03,9]hexadeca-1(11),3(9)-diene is sourced from PubChem (CID 5323613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).