10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine

C13H16O2S2 — CID 163664812

IUPAC10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine
SMILESC=CCc1ccc2c(c1)OCCSSCCO2
InChIInChI=1S/C13H16O2S2/c1-2-3-11-4-5-12-13(10-11)15-7-9-17-16-8-6-14-12/h2,4-5,10H,1,3,6-9H2
InChIKeyIXLLOZPIQYZPBJ-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.57
Rot. Bonds2

About 10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine

10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine (PubChem CID 163664812) has the molecular formula C13H16O2S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine.

Molecular Properties

Compound Name10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine
PubChem CID163664812
Molecular FormulaC13H16O2S2
Molecular Weight268.40 g/mol
Exact Mass268.06
IUPAC Name10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine
SMILESC=CCc1ccc2c(c1)OCCSSCCO2
InChIInChI=1S/C13H16O2S2/c1-2-3-11-4-5-12-13(10-11)15-7-9-17-16-8-6-14-12/h2,4-5,10H,1,3,6-9H2
InChIKeyIXLLOZPIQYZPBJ-UHFFFAOYSA-N
XLogP3.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylidene-7-prop-2-enyl-1,5-benzodioxepine
CID 10910586
ethanol;5-prop-2-enyl-1,3-benzodioxole
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6-dec-9-enyl-2,3-dihydro-1,4-benzodioxine
CID 18786561
2-(chloromethyl)-5-prop-2-enyl-1,3-benzodioxole
CID 154260196
N-(1,3-benzodioxol-5-ylmethyl)-N-prop-2-enylprop-2-en-1-amine
CID 15932105
2,2-dimethyl-5-prop-2-enyl-3H-1-benzofuran
CID 165448180
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
CID 163890520
6-(2-fluoroethyl)-2,3-dihydro-1,4-benzodioxine
CID 175038395
5-hept-6-enyl-1,3-benzodioxole
CID 18786525
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine
CID 119123311
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
CID 117043729

Frequently Asked Questions

What is the IUPAC name of 10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine?
The IUPAC name of 10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine (CID 163664812) is 10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine.
What is the SMILES notation for 10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine?
The canonical SMILES for 10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine is C=CCc1ccc2c(c1)OCCSSCCO2.
What is the InChIKey of 10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine?
The InChIKey is IXLLOZPIQYZPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S2/c1-2-3-11-4-5-12-13(10-11)15-7-9-17-16-8-6-14-12/h2,4-5,10H,1,3,6-9H2.
What are the key properties of 10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine?
10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine has a molecular weight of 268.40 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine is sourced from PubChem (CID 163664812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).