2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid

C10H18N2O4S — CID 115572419

IUPAC2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C10H18N2O4S/c13-6-5-11-1-3-12(4-2-11)9(14)7-17-8-10(15)16/h13H,1-8H2,(H,15,16)
InChIKeyBRFAWILXBHFBLC-UHFFFAOYSA-N
MW262.33 g/mol
LogP-1.06
Rot. Bonds6

About 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 115572419) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID115572419
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C10H18N2O4S/c13-6-5-11-1-3-12(4-2-11)9(14)7-17-8-10(15)16/h13H,1-8H2,(H,15,16)
InChIKeyBRFAWILXBHFBLC-UHFFFAOYSA-N
XLogP-1.06
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
CID 43415653
1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 4739629
2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 113427775
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 79261520
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(propan-2-ylamino)ethanone
CID 60841644
4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid
CID 22683899
1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 60645190
5-chloro-1-[4-(2-hydroxyethyl)piperazin-1-yl]pentan-1-one
CID 43578875
2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 104569935
2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol
CID 18512424
2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 106668266
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid (CID 115572419) is 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCN(CCO)CC1.
What is the InChIKey of 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is BRFAWILXBHFBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c13-6-5-11-1-3-12(4-2-11)9(14)7-17-8-10(15)16/h13H,1-8H2,(H,15,16).
What are the key properties of 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 262.33 g/mol, XLogP of -1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 115572419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).