S-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate

C9H17NO4S — CID 57192967

IUPACS-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate
SMILESCC(=O)S[C@@H](C)C(=O)NCCOCCO
InChIInChI=1S/C9H17NO4S/c1-7(15-8(2)12)9(13)10-3-5-14-6-4-11/h7,11H,3-6H2,1-2H3,(H,10,13)/t7-/m0/s1
InChIKeyKZLRTEUDAFLMNV-ZETCQYMHSA-N
MW235.30 g/mol
LogP-0.22
Rot. Bonds7

About S-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate

S-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate (PubChem CID 57192967) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is S-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate
PubChem CID57192967
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC NameS-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate
SMILESCC(=O)S[C@@H](C)C(=O)NCCOCCO
InChIInChI=1S/C9H17NO4S/c1-7(15-8(2)12)9(13)10-3-5-14-6-4-11/h7,11H,3-6H2,1-2H3,(H,10,13)/t7-/m0/s1
InChIKeyKZLRTEUDAFLMNV-ZETCQYMHSA-N
XLogP-0.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.22
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'}

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Related Compounds

2-heptadeca-2,5,8,11-tetraynylsulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 14480076
N-[2-(2-hydroxyethoxy)ethyl]-4-sulfanylbutanamide
CID 17882728
N-[2-(2-hydroxyethoxy)ethyl]-2-sulfanylpropanamide
CID 19080672
N-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxopropyl]sulfanylpropanamide
CID 20558492
S-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate
CID 22377131
N-[2-(2-Hydroxyethoxy)ethyl]-3-sulfanylpropanamide
CID 51340877
N-[2-(2-hydroxyethoxy)ethyl]-2-methylsulfanylacetamide
CID 58788598
N-[2-(2-ethoxyethoxy)ethyl]-3-methylsulfanylpropanamide
CID 59574039
N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 89343482
2-hydroxy-N-[2-[2-hydroxy-1-[(2-methylsulfanylacetyl)amino]ethoxy]ethyl]acetamide
CID 89465113
2-tert-butylsulfanyl-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]acetamide
CID 89678434
2-hydroxy-N-[2-hydroxy-1-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethyl]acetamide
CID 123388692

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate?
The IUPAC name of S-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate (CID 57192967) is S-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate.
What is the SMILES notation for S-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate?
The canonical SMILES for S-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate is CC(=O)S[C@@H](C)C(=O)NCCOCCO.
What is the InChIKey of S-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate?
The InChIKey is KZLRTEUDAFLMNV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7(15-8(2)12)9(13)10-3-5-14-6-4-11/h7,11H,3-6H2,1-2H3,(H,10,13)/t7-/m0/s1.
What are the key properties of S-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate?
S-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate has a molecular weight of 235.30 g/mol, XLogP of -0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxopropan-2-yl] ethanethioate is sourced from PubChem (CID 57192967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).