2-tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone

C10H19NO2S — CID 62916209

IUPAC2-tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone
SMILESCC(C)(C)SCC(=O)N1CCC(O)C1
InChIInChI=1S/C10H19NO2S/c1-10(2,3)14-7-9(13)11-5-4-8(12)6-11/h8,12H,4-7H2,1-3H3
InChIKeyWYCWQTGUQNWQDA-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.11
Rot. Bonds2

About 2-tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone

2-tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone (PubChem CID 62916209) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone
PubChem CID62916209
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2-tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone
SMILESCC(C)(C)SCC(=O)N1CCC(O)C1
InChIInChI=1S/C10H19NO2S/c1-10(2,3)14-7-9(13)11-5-4-8(12)6-11/h8,12H,4-7H2,1-3H3
InChIKeyWYCWQTGUQNWQDA-UHFFFAOYSA-N
XLogP1.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone (CID 62916209) is 2-tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone is CC(C)(C)SCC(=O)N1CCC(O)C1.
What is the InChIKey of 2-tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The InChIKey is WYCWQTGUQNWQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-10(2,3)14-7-9(13)11-5-4-8(12)6-11/h8,12H,4-7H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone?
2-tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone has a molecular weight of 217.33 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 62916209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).