diethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate

C15H23NO4S — CID 54345555

IUPACdiethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate
SMILESC=CCSC(=CC=C(C(=O)OCC)N(C)C)C(=O)OCC
InChIInChI=1S/C15H23NO4S/c1-6-11-21-13(15(18)20-8-3)10-9-12(16(4)5)14(17)19-7-2/h6,9-10H,1,7-8,11H2,2-5H3
InChIKeyUCBSMOVLNZTUJS-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.36
Rot. Bonds9

About diethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate

diethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate (PubChem CID 54345555) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is diethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate.

Molecular Properties

Compound Namediethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate
PubChem CID54345555
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Namediethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate
SMILESC=CCSC(=CC=C(C(=O)OCC)N(C)C)C(=O)OCC
InChIInChI=1S/C15H23NO4S/c1-6-11-21-13(15(18)20-8-3)10-9-12(16(4)5)14(17)19-7-2/h6,9-10H,1,7-8,11H2,2-5H3
InChIKeyUCBSMOVLNZTUJS-UHFFFAOYSA-N
XLogP2.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

diethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate
CID 88607973
1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate
CID 88607957
ethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate
CID 2254858
ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate
CID 54027283
ethoxyethane;ethyl 2-(dimethylamino)prop-2-enoate;prop-2-enoic acid
CID 175987260
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
ethyl (Z)-3-(dimethylamino)-2-[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]sulfanylcarbothioylsulfanylprop-2-enoate
CID 140906882
ethyl 2-[bis(prop-2-enyl)amino]prop-2-enoate
CID 87228347
1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate
CID 175060878
ethyl 2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoacetate
CID 60895023
ethyl 2-[[1-(dimethylamino)-1-oxopropan-2-yl]-prop-2-enylamino]acetate
CID 115539173
ethyl 2-oxo(213C)propanoate
CID 71309469

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate?
The IUPAC name of diethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate (CID 54345555) is diethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate.
What is the SMILES notation for diethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate?
The canonical SMILES for diethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate is C=CCSC(=CC=C(C(=O)OCC)N(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate?
The InChIKey is UCBSMOVLNZTUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-6-11-21-13(15(18)20-8-3)10-9-12(16(4)5)14(17)19-7-2/h6,9-10H,1,7-8,11H2,2-5H3.
What are the key properties of diethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate?
diethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate has a molecular weight of 313.42 g/mol, XLogP of 2.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate is sourced from PubChem (CID 54345555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).