13-methylidene-4lambda6,10lambda6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-2(6),8(12)-diene 4,4,10,10-tetraoxide

C13H14O4S2 — CID 15204461

IUPAC13-methylidene-4lambda6,10lambda6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-2(6),8(12)-diene 4,4,10,10-tetraoxide
SMILESC=C1CC2C3=C(CS(=O)(=O)C3)C1C1=C2CS(=O)(=O)C1
InChIInChI=1S/C13H14O4S2/c1-7-2-8-9-3-18(14,15)5-11(9)13(7)12-6-19(16,17)4-10(8)12/h8,13H,1-6H2
InChIKeyAIPRUXMTRAQQDA-UHFFFAOYSA-N
MW298.39 g/mol
LogP0.64
Rot. Bonds

About 13-methylidene-4lambda6,10lambda6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-2(6),8(12)-diene 4,4,10,10-tetraoxide

13-methylidene-4lambda6,10lambda6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-2(6),8(12)-diene 4,4,10,10-tetraoxide (PubChem CID 15204461) has the molecular formula C13H14O4S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 13-methylidene-4lambda6,10lambda6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-2(6),8(12)-diene 4,4,10,10-tetraoxide.

Molecular Properties

Compound Name13-methylidene-4lambda6,10lambda6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-2(6),8(12)-diene 4,4,10,10-tetraoxide
PubChem CID15204461
Molecular FormulaC13H14O4S2
Molecular Weight298.39 g/mol
Exact Mass298.03
IUPAC Name13-methylidene-4lambda6,10lambda6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-2(6),8(12)-diene 4,4,10,10-tetraoxide
SMILESC=C1CC2C3=C(CS(=O)(=O)C3)C1C1=C2CS(=O)(=O)C1
InChIInChI=1S/C13H14O4S2/c1-7-2-8-9-3-18(14,15)5-11(9)13(7)12-6-19(16,17)4-10(8)12/h8,13H,1-6H2
InChIKeyAIPRUXMTRAQQDA-UHFFFAOYSA-N
XLogP0.64
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4lambda6-Thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide
CID 429399
8,9,10-Trimethylidene-4lambda6-thiatricyclo[5.2.2.02,6]undec-2(6)-ene 4,4-dioxide
CID 15204457
(1R,7S,8S,11S)-4lambda6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide
CID 92435228
(1R,7R,8S,11S)-4lambda6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide
CID 98482067
(1S,7S,8S,11S)-4lambda6-thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide
CID 98482070

Frequently Asked Questions

What is the IUPAC name of 13-methylidene-4lambda6,10lambda6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-2(6),8(12)-diene 4,4,10,10-tetraoxide?
The IUPAC name of 13-methylidene-4lambda6,10lambda6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-2(6),8(12)-diene 4,4,10,10-tetraoxide (CID 15204461) is 13-methylidene-4lambda6,10lambda6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-2(6),8(12)-diene 4,4,10,10-tetraoxide.
What is the SMILES notation for 13-methylidene-4lambda6,10lambda6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-2(6),8(12)-diene 4,4,10,10-tetraoxide?
The canonical SMILES for 13-methylidene-4lambda6,10lambda6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-2(6),8(12)-diene 4,4,10,10-tetraoxide is C=C1CC2C3=C(CS(=O)(=O)C3)C1C1=C2CS(=O)(=O)C1.
What is the InChIKey of 13-methylidene-4lambda6,10lambda6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-2(6),8(12)-diene 4,4,10,10-tetraoxide?
The InChIKey is AIPRUXMTRAQQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S2/c1-7-2-8-9-3-18(14,15)5-11(9)13(7)12-6-19(16,17)4-10(8)12/h8,13H,1-6H2.
What are the key properties of 13-methylidene-4lambda6,10lambda6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-2(6),8(12)-diene 4,4,10,10-tetraoxide?
13-methylidene-4lambda6,10lambda6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-2(6),8(12)-diene 4,4,10,10-tetraoxide has a molecular weight of 298.39 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methylidene-4lambda6,10lambda6-dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-2(6),8(12)-diene 4,4,10,10-tetraoxide is sourced from PubChem (CID 15204461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).