1-[(2-ethyl-1,3,2-oxathiazol-2-ium-2-yl)methyl]pyrrolidin-2-one chloride

C9H15ClN2O2S — CID 67900769

IUPAC1-[(2-ethyl-1,3,2-oxathiazol-2-ium-2-yl)methyl]pyrrolidin-2-one chloride
SMILESCC[N+]1(CN2CCCC2=O)OC=CS1.[Cl-]
InChIInChI=1S/C9H15N2O2S.ClH/c1-2-11(13-6-7-14-11)8-10-5-3-4-9(10)12;/h6-7H,2-5,8H2,1H3;1H/q+1;/p-1
InChIKeyPBRFJJACWLMTFD-UHFFFAOYSA-M
MW250.75 g/mol
LogP-1.53
Rot. Bonds3

About 1-[(2-ethyl-1,3,2-oxathiazol-2-ium-2-yl)methyl]pyrrolidin-2-one chloride

1-[(2-ethyl-1,3,2-oxathiazol-2-ium-2-yl)methyl]pyrrolidin-2-one chloride (PubChem CID 67900769) has the molecular formula C9H15ClN2O2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 1-[(2-ethyl-1,3,2-oxathiazol-2-ium-2-yl)methyl]pyrrolidin-2-one chloride.

Molecular Properties

Compound Name1-[(2-ethyl-1,3,2-oxathiazol-2-ium-2-yl)methyl]pyrrolidin-2-one chloride
PubChem CID67900769
Molecular FormulaC9H15ClN2O2S
Molecular Weight250.75 g/mol
Exact Mass250.05
IUPAC Name1-[(2-ethyl-1,3,2-oxathiazol-2-ium-2-yl)methyl]pyrrolidin-2-one chloride
SMILESCC[N+]1(CN2CCCC2=O)OC=CS1.[Cl-]
InChIInChI=1S/C9H15N2O2S.ClH/c1-2-11(13-6-7-14-11)8-10-5-3-4-9(10)12;/h6-7H,2-5,8H2,1H3;1H/q+1;/p-1
InChIKeyPBRFJJACWLMTFD-UHFFFAOYSA-M
XLogP-1.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(10-ethyl-9H-acridin-10-ium-10-yl)methyl]pyrrolidin-2-one chloride
CID 67875839
1-[(2-hexadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one
CID 67900960
1-[(2-heptadecyloxazocin-2-ium-2-yl)methyl]pyrrolidin-2-one
CID 67900958
1-ethylpyrrolidin-2-one;hydrazine
CID 159147234
ethane;1-ethylpyrrolidin-2-one;methanethiol
CID 91355228
1-(fluoromethyl)pyrrolidin-2-one;dihydrochloride
CID 141325975
1-[(3-dodecyl-1,3-thiazolidin-3-ium-3-yl)methyl]pyrrolidin-2-one;hydrochloride
CID 173362381
1-ethylpyrrolidin-2-one;sulfuric acid
CID 174895849
1-ethylpyrrolidin-2-one;oxolan-2-one
CID 19607213
2-(2-oxopyrrolidin-1-yl)ethanethioic S-acid
CID 57303794
trimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 3038567
azane;1-(2-bromoethyl)pyrrolidin-2-one
CID 174693933

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,3,2-oxathiazol-2-ium-2-yl)methyl]pyrrolidin-2-one chloride?
The IUPAC name of 1-[(2-ethyl-1,3,2-oxathiazol-2-ium-2-yl)methyl]pyrrolidin-2-one chloride (CID 67900769) is 1-[(2-ethyl-1,3,2-oxathiazol-2-ium-2-yl)methyl]pyrrolidin-2-one chloride.
What is the SMILES notation for 1-[(2-ethyl-1,3,2-oxathiazol-2-ium-2-yl)methyl]pyrrolidin-2-one chloride?
The canonical SMILES for 1-[(2-ethyl-1,3,2-oxathiazol-2-ium-2-yl)methyl]pyrrolidin-2-one chloride is CC[N+]1(CN2CCCC2=O)OC=CS1.[Cl-].
What is the InChIKey of 1-[(2-ethyl-1,3,2-oxathiazol-2-ium-2-yl)methyl]pyrrolidin-2-one chloride?
The InChIKey is PBRFJJACWLMTFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15N2O2S.ClH/c1-2-11(13-6-7-14-11)8-10-5-3-4-9(10)12;/h6-7H,2-5,8H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[(2-ethyl-1,3,2-oxathiazol-2-ium-2-yl)methyl]pyrrolidin-2-one chloride?
1-[(2-ethyl-1,3,2-oxathiazol-2-ium-2-yl)methyl]pyrrolidin-2-one chloride has a molecular weight of 250.75 g/mol, XLogP of -1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,3,2-oxathiazol-2-ium-2-yl)methyl]pyrrolidin-2-one chloride is sourced from PubChem (CID 67900769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).