amino 2-(2-hydroxyethoxy)-2,2-bis[(2-sulfanylacetyl)oxy]acetate

C8H13NO8S2 — CID 174367311

IUPACamino 2-(2-hydroxyethoxy)-2,2-bis[(2-sulfanylacetyl)oxy]acetate
SMILESNOC(=O)C(OCCO)(OC(=O)CS)OC(=O)CS
InChIInChI=1S/C8H13NO8S2/c9-17-7(13)8(14-2-1-10,15-5(11)3-18)16-6(12)4-19/h10,18-19H,1-4,9H2
InChIKeyZIIBWWBRYQLFRW-UHFFFAOYSA-N
MW315.33 g/mol
LogP-1.99
Rot. Bonds8

About amino 2-(2-hydroxyethoxy)-2,2-bis[(2-sulfanylacetyl)oxy]acetate

amino 2-(2-hydroxyethoxy)-2,2-bis[(2-sulfanylacetyl)oxy]acetate (PubChem CID 174367311) has the molecular formula C8H13NO8S2 and a molecular weight of 315.33 g/mol. Its IUPAC name is amino 2-(2-hydroxyethoxy)-2,2-bis[(2-sulfanylacetyl)oxy]acetate.

Molecular Properties

Compound Nameamino 2-(2-hydroxyethoxy)-2,2-bis[(2-sulfanylacetyl)oxy]acetate
PubChem CID174367311
Molecular FormulaC8H13NO8S2
Molecular Weight315.33 g/mol
Exact Mass315.01
IUPAC Nameamino 2-(2-hydroxyethoxy)-2,2-bis[(2-sulfanylacetyl)oxy]acetate
SMILESNOC(=O)C(OCCO)(OC(=O)CS)OC(=O)CS
InChIInChI=1S/C8H13NO8S2/c9-17-7(13)8(14-2-1-10,15-5(11)3-18)16-6(12)4-19/h10,18-19H,1-4,9H2
InChIKeyZIIBWWBRYQLFRW-UHFFFAOYSA-N
XLogP-1.99
TPSA134.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.33
LogP ≤ 5-1.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-(2-hydroxyethoxy)-1-(2-sulfanylacetyl)oxyprop-2-enoxy]carbonyl 2-sulfanylacetate
CID 174436006
[3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate
CID 58944116
4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate
CID 25040
2-(2-hydroxyethoxy)-2-methylpropanamide
CID 173016422
[3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate
CID 59440727
[1,2-dihydroxy-1-(2-sulfanylacetyl)oxybut-2-enyl] 2-sulfanylacetate
CID 174060729
2-[1,1-bis(2-hydroxyethoxy)ethoxy]ethanol
CID 123380088
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
carbamothioylazanium;2-hydroxyethyl 2,2,2-trichloroacetate
CID 135703173
amino 2,2-diamino-2-(2-aminoacetyl)oxyacetate
CID 163655250
[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
CID 159388284
acetic acid;2-(1,1-diaminoethoxy)ethanol
CID 173101574

Frequently Asked Questions

What is the IUPAC name of amino 2-(2-hydroxyethoxy)-2,2-bis[(2-sulfanylacetyl)oxy]acetate?
The IUPAC name of amino 2-(2-hydroxyethoxy)-2,2-bis[(2-sulfanylacetyl)oxy]acetate (CID 174367311) is amino 2-(2-hydroxyethoxy)-2,2-bis[(2-sulfanylacetyl)oxy]acetate.
What is the SMILES notation for amino 2-(2-hydroxyethoxy)-2,2-bis[(2-sulfanylacetyl)oxy]acetate?
The canonical SMILES for amino 2-(2-hydroxyethoxy)-2,2-bis[(2-sulfanylacetyl)oxy]acetate is NOC(=O)C(OCCO)(OC(=O)CS)OC(=O)CS.
What is the InChIKey of amino 2-(2-hydroxyethoxy)-2,2-bis[(2-sulfanylacetyl)oxy]acetate?
The InChIKey is ZIIBWWBRYQLFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO8S2/c9-17-7(13)8(14-2-1-10,15-5(11)3-18)16-6(12)4-19/h10,18-19H,1-4,9H2.
What are the key properties of amino 2-(2-hydroxyethoxy)-2,2-bis[(2-sulfanylacetyl)oxy]acetate?
amino 2-(2-hydroxyethoxy)-2,2-bis[(2-sulfanylacetyl)oxy]acetate has a molecular weight of 315.33 g/mol, XLogP of -1.99, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-(2-hydroxyethoxy)-2,2-bis[(2-sulfanylacetyl)oxy]acetate is sourced from PubChem (CID 174367311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).