2-[2-[[4,5-bis(ethenyl)-6-methyl-3,6-dihydrodithiin-3-yl]oxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen

C19H29NO3S2 — CID 169266934

IUPAC2-[2-[[4,5-bis(ethenyl)-6-methyl-3,6-dihydrodithiin-3-yl]oxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen
SMILESC=CC1=C(C=C)C(OCCOCC(=O)NCC#CC(C)C)SSC1C.[H][H]
InChIInChI=1S/C19H27NO3S2.H2/c1-6-16-15(5)24-25-19(17(16)7-2)23-12-11-22-13-18(21)20-10-8-9-14(3)4;/h6-7,14-15,19H,1-2,10-13H2,3-5H3,(H,20,21);1H
InChIKeyCLBMQFOZFZXBIQ-UHFFFAOYSA-N
MW383.58 g/mol
LogP3.82
Rot. Bonds9

About 2-[2-[[4,5-bis(ethenyl)-6-methyl-3,6-dihydrodithiin-3-yl]oxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen

2-[2-[[4,5-bis(ethenyl)-6-methyl-3,6-dihydrodithiin-3-yl]oxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen (PubChem CID 169266934) has the molecular formula C19H29NO3S2 and a molecular weight of 383.58 g/mol. Its IUPAC name is 2-[2-[[4,5-bis(ethenyl)-6-methyl-3,6-dihydrodithiin-3-yl]oxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen.

Molecular Properties

Compound Name2-[2-[[4,5-bis(ethenyl)-6-methyl-3,6-dihydrodithiin-3-yl]oxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen
PubChem CID169266934
Molecular FormulaC19H29NO3S2
Molecular Weight383.58 g/mol
Exact Mass383.16
IUPAC Name2-[2-[[4,5-bis(ethenyl)-6-methyl-3,6-dihydrodithiin-3-yl]oxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen
SMILESC=CC1=C(C=C)C(OCCOCC(=O)NCC#CC(C)C)SSC1C.[H][H]
InChIInChI=1S/C19H27NO3S2.H2/c1-6-16-15(5)24-25-19(17(16)7-2)23-12-11-22-13-18(21)20-10-8-9-14(3)4;/h6-7,14-15,19H,1-2,10-13H2,3-5H3,(H,20,21);1H
InChIKeyCLBMQFOZFZXBIQ-UHFFFAOYSA-N
XLogP3.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169267178
2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen
CID 169266815
2-methyl-N-[[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propan-2-yldisulfanyl]methyl]propanamide;molecular hydrogen
CID 166551905
ethane;2-[2-[(6-methyl-3,6-dihydro-1,2,4,5-dithiadiazin-3-yl)oxy]ethoxy]-N-pent-2-ynylacetamide
CID 169267101
N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide
CID 162478707
2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169266816
2-methyl-N-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxymethyldisulfanyl]propan-2-yl]propanamide
CID 166562560
N-[2-[2-[2-oxo-2-(pent-2-ynylamino)ethoxy]ethoxymethyldisulfanyl]propyl]prop-2-enamide
CID 166807132
2-[2-[1-[[4-(3-methylbutyl)phenyl]disulfanyl]-2-trimethylsilylpropoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 174095385
3-methyl-N-pent-2-ynylbutanamide;molecular hydrogen
CID 153366158
ethane;N-pent-2-ynyl-2-[2-(1-sulfidosulfanylethoxy)ethoxy]acetamide;uranium
CID 169267046
N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen
CID 163281743

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4,5-bis(ethenyl)-6-methyl-3,6-dihydrodithiin-3-yl]oxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen?
The IUPAC name of 2-[2-[[4,5-bis(ethenyl)-6-methyl-3,6-dihydrodithiin-3-yl]oxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen (CID 169266934) is 2-[2-[[4,5-bis(ethenyl)-6-methyl-3,6-dihydrodithiin-3-yl]oxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen.
What is the SMILES notation for 2-[2-[[4,5-bis(ethenyl)-6-methyl-3,6-dihydrodithiin-3-yl]oxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen?
The canonical SMILES for 2-[2-[[4,5-bis(ethenyl)-6-methyl-3,6-dihydrodithiin-3-yl]oxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen is C=CC1=C(C=C)C(OCCOCC(=O)NCC#CC(C)C)SSC1C.[H][H].
What is the InChIKey of 2-[2-[[4,5-bis(ethenyl)-6-methyl-3,6-dihydrodithiin-3-yl]oxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen?
The InChIKey is CLBMQFOZFZXBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S2.H2/c1-6-16-15(5)24-25-19(17(16)7-2)23-12-11-22-13-18(21)20-10-8-9-14(3)4;/h6-7,14-15,19H,1-2,10-13H2,3-5H3,(H,20,21);1H.
What are the key properties of 2-[2-[[4,5-bis(ethenyl)-6-methyl-3,6-dihydrodithiin-3-yl]oxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen?
2-[2-[[4,5-bis(ethenyl)-6-methyl-3,6-dihydrodithiin-3-yl]oxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen has a molecular weight of 383.58 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4,5-bis(ethenyl)-6-methyl-3,6-dihydrodithiin-3-yl]oxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen is sourced from PubChem (CID 169266934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).