2-(dimethylamino)ethylsulfanylmethyl prop-2-enoate

C8H15NO2S — CID 141217441

IUPAC2-(dimethylamino)ethylsulfanylmethyl prop-2-enoate
SMILESC=CC(=O)OCSCCN(C)C
InChIInChI=1S/C8H15NO2S/c1-4-8(10)11-7-12-6-5-9(2)3/h4H,1,5-7H2,2-3H3
InChIKeyVMRQIOIZMDYBPD-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.97
Rot. Bonds6

About 2-(dimethylamino)ethylsulfanylmethyl prop-2-enoate

2-(dimethylamino)ethylsulfanylmethyl prop-2-enoate (PubChem CID 141217441) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-(dimethylamino)ethylsulfanylmethyl prop-2-enoate.

Molecular Properties

Compound Name2-(dimethylamino)ethylsulfanylmethyl prop-2-enoate
PubChem CID141217441
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-(dimethylamino)ethylsulfanylmethyl prop-2-enoate
SMILESC=CC(=O)OCSCCN(C)C
InChIInChI=1S/C8H15NO2S/c1-4-8(10)11-7-12-6-5-9(2)3/h4H,1,5-7H2,2-3H3
InChIKeyVMRQIOIZMDYBPD-UHFFFAOYSA-N
XLogP0.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bromoethane;2-(dimethylamino)ethyl prop-2-enoate
CID 174957893
CID 174984966
CID 174984966
tert-butylsulfanylmethyl prop-2-enoate
CID 58422136
CID 59411873
CID 59411873
2-aminoethyl prop-2-enoate;N,N-dimethylmethanamine
CID 172733974
[methyl(propyl)amino]methyl prop-2-enoate
CID 91333116
[2-[(dimethylamino)methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 139724297
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193468
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193458
dimethylamino prop-2-enoate
CID 20697927
benzylsulfanylmethyl prop-2-enoate
CID 141067700
[4-(dimethylamino)-2-methylbutan-2-yl] prop-2-enoate
CID 139716915

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethylsulfanylmethyl prop-2-enoate?
The IUPAC name of 2-(dimethylamino)ethylsulfanylmethyl prop-2-enoate (CID 141217441) is 2-(dimethylamino)ethylsulfanylmethyl prop-2-enoate.
What is the SMILES notation for 2-(dimethylamino)ethylsulfanylmethyl prop-2-enoate?
The canonical SMILES for 2-(dimethylamino)ethylsulfanylmethyl prop-2-enoate is C=CC(=O)OCSCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethylsulfanylmethyl prop-2-enoate?
The InChIKey is VMRQIOIZMDYBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-4-8(10)11-7-12-6-5-9(2)3/h4H,1,5-7H2,2-3H3.
What are the key properties of 2-(dimethylamino)ethylsulfanylmethyl prop-2-enoate?
2-(dimethylamino)ethylsulfanylmethyl prop-2-enoate has a molecular weight of 189.28 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethylsulfanylmethyl prop-2-enoate is sourced from PubChem (CID 141217441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).