2-[2-[ethyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid

C9H17NO3S — CID 115580455

IUPAC2-[2-[ethyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCCN(CC)C(=O)CSCC(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-5-10(4-2)8(11)6-14-7-9(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyIOEREWDNDXPTRA-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.06
Rot. Bonds7

About 2-[2-[ethyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[ethyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 115580455) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-[2-[ethyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[ethyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID115580455
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name2-[2-[ethyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCCN(CC)C(=O)CSCC(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-5-10(4-2)8(11)6-14-7-9(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyIOEREWDNDXPTRA-UHFFFAOYSA-N
XLogP1.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[ethyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 115580455) is 2-[2-[ethyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[ethyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[ethyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid is CCCN(CC)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[ethyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is IOEREWDNDXPTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-5-10(4-2)8(11)6-14-7-9(12)13/h3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-[2-[ethyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[ethyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 219.31 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 115580455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).