1,3,4,6-tetrakis(prop-2-enyl)-7-oxa-2,5-dithiabicyclo[2.2.1]heptane

C16H22OS2 — CID 70523007

IUPAC1,3,4,6-tetrakis(prop-2-enyl)-7-oxa-2,5-dithiabicyclo[2.2.1]heptane
SMILESC=CCC1SC2(CC=C)OC1(CC=C)SC2CC=C
InChIInChI=1S/C16H22OS2/c1-5-9-13-15(11-7-3)17-16(18-13,12-8-4)14(19-15)10-6-2/h5-8,13-14H,1-4,9-12H2
InChIKeyPOGNBHPRSVDLAV-UHFFFAOYSA-N
MW294.49 g/mol
LogP4.93
Rot. Bonds8

About 1,3,4,6-tetrakis(prop-2-enyl)-7-oxa-2,5-dithiabicyclo[2.2.1]heptane

1,3,4,6-tetrakis(prop-2-enyl)-7-oxa-2,5-dithiabicyclo[2.2.1]heptane (PubChem CID 70523007) has the molecular formula C16H22OS2 and a molecular weight of 294.49 g/mol. Its IUPAC name is 1,3,4,6-tetrakis(prop-2-enyl)-7-oxa-2,5-dithiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1,3,4,6-tetrakis(prop-2-enyl)-7-oxa-2,5-dithiabicyclo[2.2.1]heptane
PubChem CID70523007
Molecular FormulaC16H22OS2
Molecular Weight294.49 g/mol
Exact Mass294.11
IUPAC Name1,3,4,6-tetrakis(prop-2-enyl)-7-oxa-2,5-dithiabicyclo[2.2.1]heptane
SMILESC=CCC1SC2(CC=C)OC1(CC=C)SC2CC=C
InChIInChI=1S/C16H22OS2/c1-5-9-13-15(11-7-3)17-16(18-13,12-8-4)14(19-15)10-6-2/h5-8,13-14H,1-4,9-12H2
InChIKeyPOGNBHPRSVDLAV-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,3,4,6-tetrakis(prop-2-enyl)-7-oxa-2,5-dithiabicyclo[2.2.1]heptane?
The IUPAC name of 1,3,4,6-tetrakis(prop-2-enyl)-7-oxa-2,5-dithiabicyclo[2.2.1]heptane (CID 70523007) is 1,3,4,6-tetrakis(prop-2-enyl)-7-oxa-2,5-dithiabicyclo[2.2.1]heptane.
What is the SMILES notation for 1,3,4,6-tetrakis(prop-2-enyl)-7-oxa-2,5-dithiabicyclo[2.2.1]heptane?
The canonical SMILES for 1,3,4,6-tetrakis(prop-2-enyl)-7-oxa-2,5-dithiabicyclo[2.2.1]heptane is C=CCC1SC2(CC=C)OC1(CC=C)SC2CC=C.
What is the InChIKey of 1,3,4,6-tetrakis(prop-2-enyl)-7-oxa-2,5-dithiabicyclo[2.2.1]heptane?
The InChIKey is POGNBHPRSVDLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS2/c1-5-9-13-15(11-7-3)17-16(18-13,12-8-4)14(19-15)10-6-2/h5-8,13-14H,1-4,9-12H2.
What are the key properties of 1,3,4,6-tetrakis(prop-2-enyl)-7-oxa-2,5-dithiabicyclo[2.2.1]heptane?
1,3,4,6-tetrakis(prop-2-enyl)-7-oxa-2,5-dithiabicyclo[2.2.1]heptane has a molecular weight of 294.49 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6-tetrakis(prop-2-enyl)-7-oxa-2,5-dithiabicyclo[2.2.1]heptane is sourced from PubChem (CID 70523007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).