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

C10H19NO2S — CID 62918086

IUPAC2-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone
SMILESCCCCSCC(=O)N1CCC(O)C1
InChIInChI=1S/C10H19NO2S/c1-2-3-6-14-8-10(13)11-5-4-9(12)7-11/h9,12H,2-8H2,1H3
InChIKeyNWEMYZXBCMWOJO-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.11
Rot. Bonds5

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

2-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone (PubChem CID 62918086) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone
PubChem CID62918086
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone
SMILESCCCCSCC(=O)N1CCC(O)C1
InChIInChI=1S/C10H19NO2S/c1-2-3-6-14-8-10(13)11-5-4-9(12)7-11/h9,12H,2-8H2,1H3
InChIKeyNWEMYZXBCMWOJO-UHFFFAOYSA-N
XLogP1.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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-hydroxypyrrolidin-1-yl)ethanone?
The IUPAC name of 2-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone (CID 62918086) is 2-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone is CCCCSCC(=O)N1CCC(O)C1.
What is the InChIKey of 2-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The InChIKey is NWEMYZXBCMWOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-2-3-6-14-8-10(13)11-5-4-9(12)7-11/h9,12H,2-8H2,1H3.
What are the key properties of 2-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone?
2-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone has a molecular weight of 217.33 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 62918086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).