1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone

C9H13NO2S — CID 130636522

IUPAC1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone
SMILESC#CC1(O)CCN(C(=O)CSC)C1
InChIInChI=1S/C9H13NO2S/c1-3-9(12)4-5-10(7-9)8(11)6-13-2/h1,12H,4-7H2,2H3
InChIKeyZLYBFGBCQLWXPH-UHFFFAOYSA-N
MW199.27 g/mol
LogP-0.05
Rot. Bonds2

About 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone

1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone (PubChem CID 130636522) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone
PubChem CID130636522
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone
SMILESC#CC1(O)CCN(C(=O)CSC)C1
InChIInChI=1S/C9H13NO2S/c1-3-9(12)4-5-10(7-9)8(11)6-13-2/h1,12H,4-7H2,2H3
InChIKeyZLYBFGBCQLWXPH-UHFFFAOYSA-N
XLogP-0.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone?
The IUPAC name of 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone (CID 130636522) is 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone is C#CC1(O)CCN(C(=O)CSC)C1.
What is the InChIKey of 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone?
The InChIKey is ZLYBFGBCQLWXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-3-9(12)4-5-10(7-9)8(11)6-13-2/h1,12H,4-7H2,2H3.
What are the key properties of 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone?
1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone has a molecular weight of 199.27 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone is sourced from PubChem (CID 130636522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).