2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol

C10H24N2O5S2 — CID 87984514

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol
SMILESO=S(=O)(O)CCN1CCN(CCO)CC1.OCCS
InChIInChI=1S/C8H18N2O4S.C2H6OS/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;3-1-2-4/h11H,1-8H2,(H,12,13,14);3-4H,1-2H2
InChIKeyBZFABXUZSKZZNL-UHFFFAOYSA-N
MW316.45 g/mol
LogP-1.61
Rot. Bonds6

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol

2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol (PubChem CID 87984514) has the molecular formula C10H24N2O5S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol
PubChem CID87984514
Molecular FormulaC10H24N2O5S2
Molecular Weight316.45 g/mol
Exact Mass316.11
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol
SMILESO=S(=O)(O)CCN1CCN(CCO)CC1.OCCS
InChIInChI=1S/C8H18N2O4S.C2H6OS/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;3-1-2-4/h11H,1-8H2,(H,12,13,14);3-4H,1-2H2
InChIKeyBZFABXUZSKZZNL-UHFFFAOYSA-N
XLogP-1.61
TPSA101.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride
CID 172776492
bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride
CID 173116081
acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 162316861
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-morpholin-4-ylethanesulfonic acid
CID 87217926
sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 45157594
CID 88531629
CID 88531629
hydrazine;2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid
CID 21484546
2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid
CID 91431327
10-[4-(2-hydroxyethyl)piperazin-1-yl]decane-1-sulfonic acid
CID 132598884
ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride
CID 173105240
sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate)
CID 127258879
sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate
CID 71308703

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol (CID 87984514) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol is O=S(=O)(O)CCN1CCN(CCO)CC1.OCCS.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol?
The InChIKey is BZFABXUZSKZZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S.C2H6OS/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;3-1-2-4/h11H,1-8H2,(H,12,13,14);3-4H,1-2H2.
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol?
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol has a molecular weight of 316.45 g/mol, XLogP of -1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol is sourced from PubChem (CID 87984514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).