2-[2-[(2-methoxy-2-oxoethyl)amino]ethylsulfanyl]ethanethioic S-acid

C7H13NO3S2 — CID 57308564

IUPAC2-[2-[(2-methoxy-2-oxoethyl)amino]ethylsulfanyl]ethanethioic S-acid
SMILESCOC(=O)CNCCSCC(=O)S
InChIInChI=1S/C7H13NO3S2/c1-11-6(9)4-8-2-3-13-5-7(10)12/h8H,2-5H2,1H3,(H,10,12)
InChIKeyUXOYQEPAJYRHSL-UHFFFAOYSA-N
MW223.32 g/mol
LogP-0.06
Rot. Bonds7

About 2-[2-[(2-methoxy-2-oxoethyl)amino]ethylsulfanyl]ethanethioic S-acid

2-[2-[(2-methoxy-2-oxoethyl)amino]ethylsulfanyl]ethanethioic S-acid (PubChem CID 57308564) has the molecular formula C7H13NO3S2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[2-[(2-methoxy-2-oxoethyl)amino]ethylsulfanyl]ethanethioic S-acid.

Molecular Properties

Compound Name2-[2-[(2-methoxy-2-oxoethyl)amino]ethylsulfanyl]ethanethioic S-acid
PubChem CID57308564
Molecular FormulaC7H13NO3S2
Molecular Weight223.32 g/mol
Exact Mass223.03
IUPAC Name2-[2-[(2-methoxy-2-oxoethyl)amino]ethylsulfanyl]ethanethioic S-acid
SMILESCOC(=O)CNCCSCC(=O)S
InChIInChI=1S/C7H13NO3S2/c1-11-6(9)4-8-2-3-13-5-7(10)12/h8H,2-5H2,1H3,(H,10,12)
InChIKeyUXOYQEPAJYRHSL-UHFFFAOYSA-N
XLogP-0.06
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-(2-hydroxyethylamino)acetate
CID 178001522
methyl 2-[(3-hydroxy-3-methylbutyl)amino]acetate
CID 79360422
methyl 2-(2-aminoethylamino)acetate;dihydrochloride
CID 22364296
methyl 2-[2-[[2-(cyclopropylmethylamino)acetyl]amino]ethylsulfanyl]acetate
CID 119777669
dipotassium;2-[2-(carboxymethylsulfanyl)ethylamino]acetic acid;hydride
CID 173272303
methyl 2-[3-(dimethylamino)propylamino]acetate
CID 28583744
methyl 2-(hexylamino)acetate;hydrochloride
CID 141426324
methyl 2-(2-chloroprop-2-enylamino)acetate
CID 60687733
methyl 2-(iodosulfanylamino)acetate
CID 142914847
methyl 2-(2-iodopropylamino)acetate
CID 163571817
methyl 2-(2-cyclopentylethylamino)acetate
CID 60919844
methyl 2-(2-propylsulfonylethylamino)acetate
CID 106722896

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methoxy-2-oxoethyl)amino]ethylsulfanyl]ethanethioic S-acid?
The IUPAC name of 2-[2-[(2-methoxy-2-oxoethyl)amino]ethylsulfanyl]ethanethioic S-acid (CID 57308564) is 2-[2-[(2-methoxy-2-oxoethyl)amino]ethylsulfanyl]ethanethioic S-acid.
What is the SMILES notation for 2-[2-[(2-methoxy-2-oxoethyl)amino]ethylsulfanyl]ethanethioic S-acid?
The canonical SMILES for 2-[2-[(2-methoxy-2-oxoethyl)amino]ethylsulfanyl]ethanethioic S-acid is COC(=O)CNCCSCC(=O)S.
What is the InChIKey of 2-[2-[(2-methoxy-2-oxoethyl)amino]ethylsulfanyl]ethanethioic S-acid?
The InChIKey is UXOYQEPAJYRHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S2/c1-11-6(9)4-8-2-3-13-5-7(10)12/h8H,2-5H2,1H3,(H,10,12).
What are the key properties of 2-[2-[(2-methoxy-2-oxoethyl)amino]ethylsulfanyl]ethanethioic S-acid?
2-[2-[(2-methoxy-2-oxoethyl)amino]ethylsulfanyl]ethanethioic S-acid has a molecular weight of 223.32 g/mol, XLogP of -0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methoxy-2-oxoethyl)amino]ethylsulfanyl]ethanethioic S-acid is sourced from PubChem (CID 57308564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).