2-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethylsulfanyl]ethanol

C8H17NO2S — CID 88718127

IUPAC2-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethylsulfanyl]ethanol
SMILES[O-][N+]1(CCSCCO)CCCC1
InChIInChI=1S/C8H17NO2S/c10-6-8-12-7-5-9(11)3-1-2-4-9/h10H,1-8H2
InChIKeyCHUHUMFTBABWMV-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.82
Rot. Bonds5

About 2-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethylsulfanyl]ethanol

2-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethylsulfanyl]ethanol (PubChem CID 88718127) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethylsulfanyl]ethanol
PubChem CID88718127
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name2-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethylsulfanyl]ethanol
SMILES[O-][N+]1(CCSCCO)CCCC1
InChIInChI=1S/C8H17NO2S/c10-6-8-12-7-5-9(11)3-1-2-4-9/h10H,1-8H2
InChIKeyCHUHUMFTBABWMV-UHFFFAOYSA-N
XLogP0.82
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethylsulfanyl]ethanol?
The IUPAC name of 2-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethylsulfanyl]ethanol (CID 88718127) is 2-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethylsulfanyl]ethanol.
What is the SMILES notation for 2-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethylsulfanyl]ethanol?
The canonical SMILES for 2-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethylsulfanyl]ethanol is [O-][N+]1(CCSCCO)CCCC1.
What is the InChIKey of 2-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethylsulfanyl]ethanol?
The InChIKey is CHUHUMFTBABWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c10-6-8-12-7-5-9(11)3-1-2-4-9/h10H,1-8H2.
What are the key properties of 2-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethylsulfanyl]ethanol?
2-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethylsulfanyl]ethanol has a molecular weight of 191.30 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethylsulfanyl]ethanol is sourced from PubChem (CID 88718127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).