dimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate

C14H18O2S8 — CID 10874422

IUPACdimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate
SMILESCSC(=S)C1=c2sc(s2)=C(C(=S)SC)SCCOCCOCCS1
InChIInChI=1S/C14H18O2S8/c1-19-11(17)9-13-23-14(24-13)10(12(18)20-2)22-8-6-16-4-3-15-5-7-21-9/h3-8H2,1-2H3/b13-9-,14-10-
InChIKeyDBAFIYRENOWYLG-FOIMCPNXSA-N
MW474.83 g/mol
LogP3.92
Rot. Bonds2

About dimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate

dimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate (PubChem CID 10874422) has the molecular formula C14H18O2S8 and a molecular weight of 474.83 g/mol. Its IUPAC name is dimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate.

Molecular Properties

Compound Namedimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate
PubChem CID10874422
Molecular FormulaC14H18O2S8
Molecular Weight474.83 g/mol
Exact Mass473.91
IUPAC Namedimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate
SMILESCSC(=S)C1=c2sc(s2)=C(C(=S)SC)SCCOCCOCCS1
InChIInChI=1S/C14H18O2S8/c1-19-11(17)9-13-23-14(24-13)10(12(18)20-2)22-8-6-16-4-3-15-5-7-21-9/h3-8H2,1-2H3/b13-9-,14-10-
InChIKeyDBAFIYRENOWYLG-FOIMCPNXSA-N
XLogP3.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.83
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate with MolForge

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Related Compounds

5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione
CID 15044106
(14Z)-1,4,7,10-tetraoxa-13,16-dithiacyclooctadec-14-ene-14,15-dicarbonitrile
CID 11078461
8,10-dimethyl-2,3,5,6-tetrahydrothieno[3,4-e][1,4,7]oxadithionine
CID 129198517
5,17-dioxa-2,8,10,12,14,20,22,24-octathiatricyclo[19.3.0.09,13]tetracosa-1(21),9(13)-diene-11,23-dithione
CID 10347128
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CID 5043631
1,4,7,10-tetraoxa-13-thiacyclopentadecane
CID 12661564
1,4,7,13,16,19-hexaoxa-10,22-dithiacyclotetracosane
CID 520450
carbamodithioic acid;1,4-dioxane
CID 162121429
neon;oxirane
CID 175793141
1,4-dioxane
CID 161483686
methyl morpholine-4-carboximidothioate
CID 8006837
5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione
CID 15646298

Frequently Asked Questions

What is the IUPAC name of dimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate?
The IUPAC name of dimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate (CID 10874422) is dimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate.
What is the SMILES notation for dimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate?
The canonical SMILES for dimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate is CSC(=S)C1=c2sc(s2)=C(C(=S)SC)SCCOCCOCCS1.
What is the InChIKey of dimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate?
The InChIKey is DBAFIYRENOWYLG-FOIMCPNXSA-N. The full InChI is InChI=1S/C14H18O2S8/c1-19-11(17)9-13-23-14(24-13)10(12(18)20-2)22-8-6-16-4-3-15-5-7-21-9/h3-8H2,1-2H3/b13-9-,14-10-.
What are the key properties of dimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate?
dimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate has a molecular weight of 474.83 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate is sourced from PubChem (CID 10874422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).