2-butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C11H21NO2S — CID 62349441

IUPAC2-butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCCCCSCC(=O)N1CCC(CO)C1
InChIInChI=1S/C11H21NO2S/c1-2-3-6-15-9-11(14)12-5-4-10(7-12)8-13/h10,13H,2-9H2,1H3
InChIKeyXVTHGGKCPNPODU-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.36
Rot. Bonds6

About 2-butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 62349441) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID62349441
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name2-butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCCCCSCC(=O)N1CCC(CO)C1
InChIInChI=1S/C11H21NO2S/c1-2-3-6-15-9-11(14)12-5-4-10(7-12)8-13/h10,13H,2-9H2,1H3
InChIKeyXVTHGGKCPNPODU-UHFFFAOYSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 62349441) is 2-butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone is CCCCSCC(=O)N1CCC(CO)C1.
What is the InChIKey of 2-butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is XVTHGGKCPNPODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-2-3-6-15-9-11(14)12-5-4-10(7-12)8-13/h10,13H,2-9H2,1H3.
What are the key properties of 2-butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 231.36 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 62349441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).