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

C19H35NO2S2 — CID 118143846

IUPAC3-[10-(dithiolan-3-yl)decylamino]propyl prop-2-enoate
SMILESC=CC(=O)OCCCNCCCCCCCCCCC1CCSS1
InChIInChI=1S/C19H35NO2S2/c1-2-19(21)22-16-11-15-20-14-10-8-6-4-3-5-7-9-12-18-13-17-23-24-18/h2,18,20H,1,3-17H2
InChIKeyXFNGBLCXIIMXDQ-UHFFFAOYSA-N
MW373.63 g/mol
LogP5.36
Rot. Bonds16

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

3-[10-(dithiolan-3-yl)decylamino]propyl prop-2-enoate (PubChem CID 118143846) has the molecular formula C19H35NO2S2 and a molecular weight of 373.63 g/mol. Its IUPAC name is 3-[10-(dithiolan-3-yl)decylamino]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[10-(dithiolan-3-yl)decylamino]propyl prop-2-enoate
PubChem CID118143846
Molecular FormulaC19H35NO2S2
Molecular Weight373.63 g/mol
Exact Mass373.21
IUPAC Name3-[10-(dithiolan-3-yl)decylamino]propyl prop-2-enoate
SMILESC=CC(=O)OCCCNCCCCCCCCCCC1CCSS1
InChIInChI=1S/C19H35NO2S2/c1-2-19(21)22-16-11-15-20-14-10-8-6-4-3-5-7-9-12-18-13-17-23-24-18/h2,18,20H,1,3-17H2
InChIKeyXFNGBLCXIIMXDQ-UHFFFAOYSA-N
XLogP5.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.63
LogP ≤ 55.36
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

6-(5-cyclohexylpentylamino)hexyl prop-2-enoate
CID 70560531
2-[5-(dithiolan-3-yl)pentylamino]ethanesulfonic acid
CID 18628346
5-[(3R)-dithiolan-3-yl]-N-(2-hydroxyethoxy)pentanamide
CID 171562314
N-[2-(2-aminoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 118421599
1-[4-(dithiolan-3-yl)butyl]-3-hydroxyurea
CID 18358002
2-(tridecylamino)ethyl prop-2-enoate
CID 141468520
3-(2,2-difluoroethylamino)propyl prop-2-enoate
CID 175169617
8-(dithiolan-3-yl)-3-methyloct-1-en-4-one
CID 142307959
3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate
CID 58975893
9-(iodooxycarbonylamino)nonyl prop-2-enoate
CID 154989530
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232

Frequently Asked Questions

What is the IUPAC name of 3-[10-(dithiolan-3-yl)decylamino]propyl prop-2-enoate?
The IUPAC name of 3-[10-(dithiolan-3-yl)decylamino]propyl prop-2-enoate (CID 118143846) is 3-[10-(dithiolan-3-yl)decylamino]propyl prop-2-enoate.
What is the SMILES notation for 3-[10-(dithiolan-3-yl)decylamino]propyl prop-2-enoate?
The canonical SMILES for 3-[10-(dithiolan-3-yl)decylamino]propyl prop-2-enoate is C=CC(=O)OCCCNCCCCCCCCCCC1CCSS1.
What is the InChIKey of 3-[10-(dithiolan-3-yl)decylamino]propyl prop-2-enoate?
The InChIKey is XFNGBLCXIIMXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO2S2/c1-2-19(21)22-16-11-15-20-14-10-8-6-4-3-5-7-9-12-18-13-17-23-24-18/h2,18,20H,1,3-17H2.
What are the key properties of 3-[10-(dithiolan-3-yl)decylamino]propyl prop-2-enoate?
3-[10-(dithiolan-3-yl)decylamino]propyl prop-2-enoate has a molecular weight of 373.63 g/mol, XLogP of 5.36, 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 prop-2-enoate is sourced from PubChem (CID 118143846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).