2-[2-(methylamino)-2-oxoethyl]sulfanylacetic acid

C5H9NO3S — CID 18070565

IUPAC2-[2-(methylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCNC(=O)CSCC(=O)O
InChIInChI=1S/C5H9NO3S/c1-6-4(7)2-10-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
InChIKeyQVRMQHYQWZSGBN-UHFFFAOYSA-N
MW163.20 g/mol
LogP-0.45
Rot. Bonds4

About 2-[2-(methylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(methylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 18070565) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 2-[2-(methylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(methylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID18070565
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name2-[2-(methylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCNC(=O)CSCC(=O)O
InChIInChI=1S/C5H9NO3S/c1-6-4(7)2-10-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
InChIKeyQVRMQHYQWZSGBN-UHFFFAOYSA-N
XLogP-0.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(methylamino)-2-oxoethyl]sulfanylacetic acid (CID 18070565) is 2-[2-(methylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(methylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(methylamino)-2-oxoethyl]sulfanylacetic acid is CNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(methylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is QVRMQHYQWZSGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c1-6-4(7)2-10-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9).
What are the key properties of 2-[2-(methylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(methylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 163.20 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 18070565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).