S-[2-(hydroxymethoxy)ethyl] 3-amino-2-methylpropanethioate

C7H15NO3S — CID 118964734

IUPACS-[2-(hydroxymethoxy)ethyl] 3-amino-2-methylpropanethioate
SMILESCC(CN)C(=O)SCCOCO
InChIInChI=1S/C7H15NO3S/c1-6(4-8)7(10)12-3-2-11-5-9/h6,9H,2-5,8H2,1H3
InChIKeyNPSXWHKNTJJJTL-UHFFFAOYSA-N
MW193.27 g/mol
LogP-0.19
Rot. Bonds6

About S-[2-(hydroxymethoxy)ethyl] 3-amino-2-methylpropanethioate

S-[2-(hydroxymethoxy)ethyl] 3-amino-2-methylpropanethioate (PubChem CID 118964734) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is S-[2-(hydroxymethoxy)ethyl] 3-amino-2-methylpropanethioate.

Molecular Properties

Compound NameS-[2-(hydroxymethoxy)ethyl] 3-amino-2-methylpropanethioate
PubChem CID118964734
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC NameS-[2-(hydroxymethoxy)ethyl] 3-amino-2-methylpropanethioate
SMILESCC(CN)C(=O)SCCOCO
InChIInChI=1S/C7H15NO3S/c1-6(4-8)7(10)12-3-2-11-5-9/h6,9H,2-5,8H2,1H3
InChIKeyNPSXWHKNTJJJTL-UHFFFAOYSA-N
XLogP-0.19
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate
CID 118964710
S-[2-[2-(2-aminoethoxy)ethoxy]ethyl] ethanethioate
CID 118123191
S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
CID 132596097
S-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethoxy]ethyl] 2-methylpropanethioate
CID 122646510
S-[3-(hydroxymethoxy)propyl] propanethioate
CID 118964776
propyl 3-amino-2-methylpropanoate
CID 54192704
4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one
CID 165148037
2-[2-(1-aminopropan-2-ylsulfanyl)ethoxy]ethanol
CID 66217893
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate
CID 89082742
propan-2-yl (2S)-3-amino-2-methylpropanoate
CID 94542950
S-(2-hydroxyethoxymethyl) 2-methylpropanethioate
CID 118964659
S-(2-ethoxyethyl) 2-hydroxyethanethioate
CID 57098905

Frequently Asked Questions

What is the IUPAC name of S-[2-(hydroxymethoxy)ethyl] 3-amino-2-methylpropanethioate?
The IUPAC name of S-[2-(hydroxymethoxy)ethyl] 3-amino-2-methylpropanethioate (CID 118964734) is S-[2-(hydroxymethoxy)ethyl] 3-amino-2-methylpropanethioate.
What is the SMILES notation for S-[2-(hydroxymethoxy)ethyl] 3-amino-2-methylpropanethioate?
The canonical SMILES for S-[2-(hydroxymethoxy)ethyl] 3-amino-2-methylpropanethioate is CC(CN)C(=O)SCCOCO.
What is the InChIKey of S-[2-(hydroxymethoxy)ethyl] 3-amino-2-methylpropanethioate?
The InChIKey is NPSXWHKNTJJJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-6(4-8)7(10)12-3-2-11-5-9/h6,9H,2-5,8H2,1H3.
What are the key properties of S-[2-(hydroxymethoxy)ethyl] 3-amino-2-methylpropanethioate?
S-[2-(hydroxymethoxy)ethyl] 3-amino-2-methylpropanethioate has a molecular weight of 193.27 g/mol, XLogP of -0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(hydroxymethoxy)ethyl] 3-amino-2-methylpropanethioate is sourced from PubChem (CID 118964734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).