ethyl propanoate;ethyl 2-sulfanylacetate;N-(2-hydroxyethyl)-N-methylpropanamide;methane;2-[2-[methyl(propanoyl)amino]ethylsulfanyl]acetic acid

C25H54N2O9S2 — CID 158255419

IUPACethyl propanoate;ethyl 2-sulfanylacetate;N-(2-hydroxyethyl)-N-methylpropanamide;methane;2-[2-[methyl(propanoyl)amino]ethylsulfanyl]acetic acid
SMILESC.C.CCC(=O)N(C)CCO.CCC(=O)N(C)CCSCC(=O)O.CCOC(=O)CC.CCOC(=O)CS
InChIInChI=1S/C8H15NO3S.C6H13NO2.C5H10O2.C4H8O2S.2CH4/c1-3-7(10)9(2)4-5-13-6-8(11)12;1-3-6(9)7(2)4-5-8;1-3-5(6)7-4-2;1-2-6-4(5)3-7;;/h3-6H2,1-2H3,(H,11,12);8H,3-5H2,1-2H3;3-4H2,1-2H3;7H,2-3H2,1H3;2*1H4
InChIKeyGHFMTMXDTQSLPY-UHFFFAOYSA-N
MW590.85 g/mol
LogP3.23
Rot. Bonds13

About ethyl propanoate;ethyl 2-sulfanylacetate;N-(2-hydroxyethyl)-N-methylpropanamide;methane;2-[2-[methyl(propanoyl)amino]ethylsulfanyl]acetic acid

ethyl propanoate;ethyl 2-sulfanylacetate;N-(2-hydroxyethyl)-N-methylpropanamide;methane;2-[2-[methyl(propanoyl)amino]ethylsulfanyl]acetic acid (PubChem CID 158255419) has the molecular formula C25H54N2O9S2 and a molecular weight of 590.85 g/mol. Its IUPAC name is ethyl propanoate;ethyl 2-sulfanylacetate;N-(2-hydroxyethyl)-N-methylpropanamide;methane;2-[2-[methyl(propanoyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Nameethyl propanoate;ethyl 2-sulfanylacetate;N-(2-hydroxyethyl)-N-methylpropanamide;methane;2-[2-[methyl(propanoyl)amino]ethylsulfanyl]acetic acid
PubChem CID158255419
Molecular FormulaC25H54N2O9S2
Molecular Weight590.85 g/mol
Exact Mass590.33
IUPAC Nameethyl propanoate;ethyl 2-sulfanylacetate;N-(2-hydroxyethyl)-N-methylpropanamide;methane;2-[2-[methyl(propanoyl)amino]ethylsulfanyl]acetic acid
SMILESC.C.CCC(=O)N(C)CCO.CCC(=O)N(C)CCSCC(=O)O.CCOC(=O)CC.CCOC(=O)CS
InChIInChI=1S/C8H15NO3S.C6H13NO2.C5H10O2.C4H8O2S.2CH4/c1-3-7(10)9(2)4-5-13-6-8(11)12;1-3-6(9)7(2)4-5-8;1-3-5(6)7-4-2;1-2-6-4(5)3-7;;/h3-6H2,1-2H3,(H,11,12);8H,3-5H2,1-2H3;3-4H2,1-2H3;7H,2-3H2,1H3;2*1H4
InChIKeyGHFMTMXDTQSLPY-UHFFFAOYSA-N
XLogP3.23
TPSA150.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.85
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl propanoate;ethyl 2-sulfanylacetate;N-(2-hydroxyethyl)-N-methylpropanamide;methane;2-[2-[methyl(propanoyl)amino]ethylsulfanyl]acetic acid with MolForge

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Related Compounds

ethane;N-(2-hydroxyethyl)-N-methylpropanamide
CID 143051262
ethyl propanoate;methane
CID 161360642
ethyl 2-(2-hydroxyethylsulfanyl)acetate
CID 11030166
2-chloroacetic acid;2-(dimethylamino)ethanethiol;2-[2-(dimethylamino)ethylsulfanyl]acetic acid
CID 158077404
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate
CID 169015752
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
2-[2-[methyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569016
alumane;ethyl propanoate
CID 174257559
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate
CID 43618381
calcium;ethyl propanoate;hydride
CID 173132885
ethyl propanoate;titanium(4+);tetrachloride
CID 173205872

Frequently Asked Questions

What is the IUPAC name of ethyl propanoate;ethyl 2-sulfanylacetate;N-(2-hydroxyethyl)-N-methylpropanamide;methane;2-[2-[methyl(propanoyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of ethyl propanoate;ethyl 2-sulfanylacetate;N-(2-hydroxyethyl)-N-methylpropanamide;methane;2-[2-[methyl(propanoyl)amino]ethylsulfanyl]acetic acid (CID 158255419) is ethyl propanoate;ethyl 2-sulfanylacetate;N-(2-hydroxyethyl)-N-methylpropanamide;methane;2-[2-[methyl(propanoyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for ethyl propanoate;ethyl 2-sulfanylacetate;N-(2-hydroxyethyl)-N-methylpropanamide;methane;2-[2-[methyl(propanoyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for ethyl propanoate;ethyl 2-sulfanylacetate;N-(2-hydroxyethyl)-N-methylpropanamide;methane;2-[2-[methyl(propanoyl)amino]ethylsulfanyl]acetic acid is C.C.CCC(=O)N(C)CCO.CCC(=O)N(C)CCSCC(=O)O.CCOC(=O)CC.CCOC(=O)CS.
What is the InChIKey of ethyl propanoate;ethyl 2-sulfanylacetate;N-(2-hydroxyethyl)-N-methylpropanamide;methane;2-[2-[methyl(propanoyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is GHFMTMXDTQSLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S.C6H13NO2.C5H10O2.C4H8O2S.2CH4/c1-3-7(10)9(2)4-5-13-6-8(11)12;1-3-6(9)7(2)4-5-8;1-3-5(6)7-4-2;1-2-6-4(5)3-7;;/h3-6H2,1-2H3,(H,11,12);8H,3-5H2,1-2H3;3-4H2,1-2H3;7H,2-3H2,1H3;2*1H4.
What are the key properties of ethyl propanoate;ethyl 2-sulfanylacetate;N-(2-hydroxyethyl)-N-methylpropanamide;methane;2-[2-[methyl(propanoyl)amino]ethylsulfanyl]acetic acid?
ethyl propanoate;ethyl 2-sulfanylacetate;N-(2-hydroxyethyl)-N-methylpropanamide;methane;2-[2-[methyl(propanoyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 590.85 g/mol, XLogP of 3.23, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl propanoate;ethyl 2-sulfanylacetate;N-(2-hydroxyethyl)-N-methylpropanamide;methane;2-[2-[methyl(propanoyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 158255419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).