S-[3-(2-hydroxyethylamino)-3-oxopropyl] ethanethioate

C7H13NO3S — CID 126500472

IUPACS-[3-(2-hydroxyethylamino)-3-oxopropyl] ethanethioate
SMILESCC(=O)SCCC(=O)NCCO
InChIInChI=1S/C7H13NO3S/c1-6(10)12-5-2-7(11)8-3-4-9/h9H,2-5H2,1H3,(H,8,11)
InChIKeyUHTYRIJGNFNHKR-UHFFFAOYSA-N
MW191.25 g/mol
LogP-0.24
Rot. Bonds5

About S-[3-(2-hydroxyethylamino)-3-oxopropyl] ethanethioate

S-[3-(2-hydroxyethylamino)-3-oxopropyl] ethanethioate (PubChem CID 126500472) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is S-[3-(2-hydroxyethylamino)-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-hydroxyethylamino)-3-oxopropyl] ethanethioate
PubChem CID126500472
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC NameS-[3-(2-hydroxyethylamino)-3-oxopropyl] ethanethioate
SMILESCC(=O)SCCC(=O)NCCO
InChIInChI=1S/C7H13NO3S/c1-6(10)12-5-2-7(11)8-3-4-9/h9H,2-5H2,1H3,(H,8,11)
InChIKeyUHTYRIJGNFNHKR-UHFFFAOYSA-N
XLogP-0.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-(2-hydroxyethylamino)-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-(2-hydroxyethylamino)-3-oxopropyl] ethanethioate (CID 126500472) is S-[3-(2-hydroxyethylamino)-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-(2-hydroxyethylamino)-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-(2-hydroxyethylamino)-3-oxopropyl] ethanethioate is CC(=O)SCCC(=O)NCCO.
What is the InChIKey of S-[3-(2-hydroxyethylamino)-3-oxopropyl] ethanethioate?
The InChIKey is UHTYRIJGNFNHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-6(10)12-5-2-7(11)8-3-4-9/h9H,2-5H2,1H3,(H,8,11).
What are the key properties of S-[3-(2-hydroxyethylamino)-3-oxopropyl] ethanethioate?
S-[3-(2-hydroxyethylamino)-3-oxopropyl] ethanethioate has a molecular weight of 191.25 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-hydroxyethylamino)-3-oxopropyl] ethanethioate is sourced from PubChem (CID 126500472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).