(9Z,12E)-2,11-dithiatricyclo[12.4.0.03,8]octadeca-1(14),3(8),9,12-tetraene

C16H20S2 — CID 134988171

IUPAC(9Z,12E)-2,11-dithiatricyclo[12.4.0.03,8]octadeca-1(14),3(8),9,12-tetraene
SMILESC1=C\C2=C(CCCC2)SC2=C(/C=C\S/1)CCCC2
InChIInChI=1S/C16H20S2/c1-3-7-15-13(5-1)9-11-17-12-10-14-6-2-4-8-16(14)18-15/h9-12H,1-8H2/b11-9-,12-10-
InChIKeyIXNVVOBBRNZTND-HWAYABPNSA-N
MW276.47 g/mol
LogP6.15
Rot. Bonds

About (9Z,12E)-2,11-dithiatricyclo[12.4.0.03,8]octadeca-1(14),3(8),9,12-tetraene

(9Z,12E)-2,11-dithiatricyclo[12.4.0.03,8]octadeca-1(14),3(8),9,12-tetraene (PubChem CID 134988171) has the molecular formula C16H20S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (9Z,12E)-2,11-dithiatricyclo[12.4.0.03,8]octadeca-1(14),3(8),9,12-tetraene.

Molecular Properties

Compound Name(9Z,12E)-2,11-dithiatricyclo[12.4.0.03,8]octadeca-1(14),3(8),9,12-tetraene
PubChem CID134988171
Molecular FormulaC16H20S2
Molecular Weight276.47 g/mol
Exact Mass276.10
IUPAC Name(9Z,12E)-2,11-dithiatricyclo[12.4.0.03,8]octadeca-1(14),3(8),9,12-tetraene
SMILESC1=C\C2=C(CCCC2)SC2=C(/C=C\S/1)CCCC2
InChIInChI=1S/C16H20S2/c1-3-7-15-13(5-1)9-11-17-12-10-14-6-2-4-8-16(14)18-15/h9-12H,1-8H2/b11-9-,12-10-
InChIKeyIXNVVOBBRNZTND-HWAYABPNSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.47
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9Z,12E)-2,11-dithiatricyclo[12.4.0.03,8]octadeca-1(14),3(8),9,12-tetraene?
The IUPAC name of (9Z,12E)-2,11-dithiatricyclo[12.4.0.03,8]octadeca-1(14),3(8),9,12-tetraene (CID 134988171) is (9Z,12E)-2,11-dithiatricyclo[12.4.0.03,8]octadeca-1(14),3(8),9,12-tetraene.
What is the SMILES notation for (9Z,12E)-2,11-dithiatricyclo[12.4.0.03,8]octadeca-1(14),3(8),9,12-tetraene?
The canonical SMILES for (9Z,12E)-2,11-dithiatricyclo[12.4.0.03,8]octadeca-1(14),3(8),9,12-tetraene is C1=C\C2=C(CCCC2)SC2=C(/C=C\S/1)CCCC2.
What is the InChIKey of (9Z,12E)-2,11-dithiatricyclo[12.4.0.03,8]octadeca-1(14),3(8),9,12-tetraene?
The InChIKey is IXNVVOBBRNZTND-HWAYABPNSA-N. The full InChI is InChI=1S/C16H20S2/c1-3-7-15-13(5-1)9-11-17-12-10-14-6-2-4-8-16(14)18-15/h9-12H,1-8H2/b11-9-,12-10-.
What are the key properties of (9Z,12E)-2,11-dithiatricyclo[12.4.0.03,8]octadeca-1(14),3(8),9,12-tetraene?
(9Z,12E)-2,11-dithiatricyclo[12.4.0.03,8]octadeca-1(14),3(8),9,12-tetraene has a molecular weight of 276.47 g/mol, XLogP of 6.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12E)-2,11-dithiatricyclo[12.4.0.03,8]octadeca-1(14),3(8),9,12-tetraene is sourced from PubChem (CID 134988171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).