3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate

C20H37NO2S2 — CID 118144026

IUPAC3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCNCCCCCCCCCCC1CCSS1
InChIInChI=1S/C20H37NO2S2/c1-18(2)20(22)23-16-11-15-21-14-10-8-6-4-3-5-7-9-12-19-13-17-24-25-19/h19,21H,1,3-17H2,2H3
InChIKeyLFESFBRMGKQWIA-UHFFFAOYSA-N
MW387.66 g/mol
LogP5.75
Rot. Bonds16

About 3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate

3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate (PubChem CID 118144026) has the molecular formula C20H37NO2S2 and a molecular weight of 387.66 g/mol. Its IUPAC name is 3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate
PubChem CID118144026
Molecular FormulaC20H37NO2S2
Molecular Weight387.66 g/mol
Exact Mass387.23
IUPAC Name3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCNCCCCCCCCCCC1CCSS1
InChIInChI=1S/C20H37NO2S2/c1-18(2)20(22)23-16-11-15-21-14-10-8-6-4-3-5-7-9-12-19-13-17-24-25-19/h19,21H,1,3-17H2,2H3
InChIKeyLFESFBRMGKQWIA-UHFFFAOYSA-N
XLogP5.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.66
LogP ≤ 55.75
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-(dithiolan-3-yl)butyl]carbamate
CID 18358080
[12-(dithiolan-3-yl)-8-oxododecyl] acetate
CID 58537672
9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide
CID 118143890
methyl 6-[5-(dithiolan-3-yl)pentylamino]-2-(2-hydroxyanilino)hexanoate
CID 87273767
5-cycloheptylpentyl 2-methylprop-2-enoate
CID 164546531
3-nonyldithiolane;propyl hexanoate
CID 174853685
(3R)-3-(5-methylhex-5-enyl)dithiolane;propane
CID 155594485
6-[(2S)-2-acetylcyclopropyl]hexyl 2-methylprop-2-enoate
CID 89376003
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
3-(4-propylcyclohexyl)propyl 2-methylprop-2-enoate
CID 59289014

Frequently Asked Questions

What is the IUPAC name of 3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate (CID 118144026) is 3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCNCCCCCCCCCCC1CCSS1.
What is the InChIKey of 3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate?
The InChIKey is LFESFBRMGKQWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO2S2/c1-18(2)20(22)23-16-11-15-21-14-10-8-6-4-3-5-7-9-12-19-13-17-24-25-19/h19,21H,1,3-17H2,2H3.
What are the key properties of 3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate?
3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate has a molecular weight of 387.66 g/mol, XLogP of 5.75, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(dithiolan-3-yl)decylamino]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 118144026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).