1-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-3-sulfanylpropan-1-one

C8H16NO2S+ — CID 88787156

IUPAC1-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-3-sulfanylpropan-1-one
SMILESO=C(CCS)[N+]1(CO)CCCC1
InChIInChI=1S/C8H15NO2S/c10-7-9(4-1-2-5-9)8(11)3-6-12/h10H,1-7H2/p+1
InChIKeyMIDHUOUEWLMRQJ-UHFFFAOYSA-O
MW190.29 g/mol
LogP0.39
Rot. Bonds3

About 1-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-3-sulfanylpropan-1-one

1-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-3-sulfanylpropan-1-one (PubChem CID 88787156) has the molecular formula C8H16NO2S+ and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-3-sulfanylpropan-1-one
PubChem CID88787156
Molecular FormulaC8H16NO2S+
Molecular Weight190.29 g/mol
Exact Mass190.09
IUPAC Name1-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-3-sulfanylpropan-1-one
SMILESO=C(CCS)[N+]1(CO)CCCC1
InChIInChI=1S/C8H15NO2S/c10-7-9(4-1-2-5-9)8(11)3-6-12/h10H,1-7H2/p+1
InChIKeyMIDHUOUEWLMRQJ-UHFFFAOYSA-O
XLogP0.39
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-3-sulfanylpropan-1-one?
The IUPAC name of 1-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-3-sulfanylpropan-1-one (CID 88787156) is 1-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-3-sulfanylpropan-1-one?
The canonical SMILES for 1-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-3-sulfanylpropan-1-one is O=C(CCS)[N+]1(CO)CCCC1.
What is the InChIKey of 1-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-3-sulfanylpropan-1-one?
The InChIKey is MIDHUOUEWLMRQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15NO2S/c10-7-9(4-1-2-5-9)8(11)3-6-12/h10H,1-7H2/p+1.
What are the key properties of 1-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-3-sulfanylpropan-1-one?
1-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-3-sulfanylpropan-1-one has a molecular weight of 190.29 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-3-sulfanylpropan-1-one is sourced from PubChem (CID 88787156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).