3-(3,6-dihydrodithiin-3-yl)-3-(3-ethenyl-4H-dithiin-3-yl)-4H-dithiine

C14H16S6 — CID 87338688

IUPAC3-(3,6-dihydrodithiin-3-yl)-3-(3-ethenyl-4H-dithiin-3-yl)-4H-dithiine
SMILESC=CC1(C2(C3C=CCSS3)CC=CSS2)CC=CSS1
InChIInChI=1S/C14H16S6/c1-2-13(7-4-10-16-19-13)14(8-5-11-17-20-14)12-6-3-9-15-18-12/h2-6,10-12H,1,7-9H2
InChIKeyAQSMEDPOBIARNR-UHFFFAOYSA-N
MW376.68 g/mol
LogP6.57
Rot. Bonds3

About 3-(3,6-dihydrodithiin-3-yl)-3-(3-ethenyl-4H-dithiin-3-yl)-4H-dithiine

3-(3,6-dihydrodithiin-3-yl)-3-(3-ethenyl-4H-dithiin-3-yl)-4H-dithiine (PubChem CID 87338688) has the molecular formula C14H16S6 and a molecular weight of 376.68 g/mol. Its IUPAC name is 3-(3,6-dihydrodithiin-3-yl)-3-(3-ethenyl-4H-dithiin-3-yl)-4H-dithiine.

Molecular Properties

Compound Name3-(3,6-dihydrodithiin-3-yl)-3-(3-ethenyl-4H-dithiin-3-yl)-4H-dithiine
PubChem CID87338688
Molecular FormulaC14H16S6
Molecular Weight376.68 g/mol
Exact Mass375.96
IUPAC Name3-(3,6-dihydrodithiin-3-yl)-3-(3-ethenyl-4H-dithiin-3-yl)-4H-dithiine
SMILESC=CC1(C2(C3C=CCSS3)CC=CSS2)CC=CSS1
InChIInChI=1S/C14H16S6/c1-2-13(7-4-10-16-19-13)14(8-5-11-17-20-14)12-6-3-9-15-18-12/h2-6,10-12H,1,7-9H2
InChIKeyAQSMEDPOBIARNR-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.68
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihydrodithiin-3-yl)-3-(3-ethenyl-4H-dithiin-3-yl)-4H-dithiine?
The IUPAC name of 3-(3,6-dihydrodithiin-3-yl)-3-(3-ethenyl-4H-dithiin-3-yl)-4H-dithiine (CID 87338688) is 3-(3,6-dihydrodithiin-3-yl)-3-(3-ethenyl-4H-dithiin-3-yl)-4H-dithiine.
What is the SMILES notation for 3-(3,6-dihydrodithiin-3-yl)-3-(3-ethenyl-4H-dithiin-3-yl)-4H-dithiine?
The canonical SMILES for 3-(3,6-dihydrodithiin-3-yl)-3-(3-ethenyl-4H-dithiin-3-yl)-4H-dithiine is C=CC1(C2(C3C=CCSS3)CC=CSS2)CC=CSS1.
What is the InChIKey of 3-(3,6-dihydrodithiin-3-yl)-3-(3-ethenyl-4H-dithiin-3-yl)-4H-dithiine?
The InChIKey is AQSMEDPOBIARNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16S6/c1-2-13(7-4-10-16-19-13)14(8-5-11-17-20-14)12-6-3-9-15-18-12/h2-6,10-12H,1,7-9H2.
What are the key properties of 3-(3,6-dihydrodithiin-3-yl)-3-(3-ethenyl-4H-dithiin-3-yl)-4H-dithiine?
3-(3,6-dihydrodithiin-3-yl)-3-(3-ethenyl-4H-dithiin-3-yl)-4H-dithiine has a molecular weight of 376.68 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihydrodithiin-3-yl)-3-(3-ethenyl-4H-dithiin-3-yl)-4H-dithiine is sourced from PubChem (CID 87338688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).