2-[2-[ethyl(oxolan-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid

C11H19NO4S — CID 104569649

IUPAC2-[2-[ethyl(oxolan-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCN(CC1CCOC1)C(=O)CSCC(=O)O
InChIInChI=1S/C11H19NO4S/c1-2-12(5-9-3-4-16-6-9)10(13)7-17-8-11(14)15/h9H,2-8H2,1H3,(H,14,15)
InChIKeyJWTSTNUXJRBFJJ-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.69
Rot. Bonds7

About 2-[2-[ethyl(oxolan-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[ethyl(oxolan-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569649) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-[2-[ethyl(oxolan-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[ethyl(oxolan-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569649
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name2-[2-[ethyl(oxolan-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCN(CC1CCOC1)C(=O)CSCC(=O)O
InChIInChI=1S/C11H19NO4S/c1-2-12(5-9-3-4-16-6-9)10(13)7-17-8-11(14)15/h9H,2-8H2,1H3,(H,14,15)
InChIKeyJWTSTNUXJRBFJJ-UHFFFAOYSA-N
XLogP0.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(oxolan-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[ethyl(oxolan-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104569649) is 2-[2-[ethyl(oxolan-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[ethyl(oxolan-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[ethyl(oxolan-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid is CCN(CC1CCOC1)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[ethyl(oxolan-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is JWTSTNUXJRBFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-2-12(5-9-3-4-16-6-9)10(13)7-17-8-11(14)15/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-[2-[ethyl(oxolan-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[ethyl(oxolan-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 261.34 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(oxolan-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).