1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone

C11H21NO2S — CID 111694911

IUPAC1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
SMILESCC(C)CCSCC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C11H21NO2S/c1-9(2)4-6-15-8-11(14)12-5-3-10(13)7-12/h9-10,13H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyFHBVDKGDAIMIQM-JTQLQIEISA-N
MW231.36 g/mol
LogP1.36
Rot. Bonds5

About 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone (PubChem CID 111694911) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
PubChem CID111694911
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
SMILESCC(C)CCSCC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C11H21NO2S/c1-9(2)4-6-15-8-11(14)12-5-3-10(13)7-12/h9-10,13H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyFHBVDKGDAIMIQM-JTQLQIEISA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641
1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 119492055
1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid
CID 119167488
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 119647236
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride
CID 119397784
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylpentan-1-one
CID 104982251
4-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 81080868
N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 66291157
N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]acetamide
CID 62917262
5-amino-1-(3-hydroxypyrrolidin-1-yl)-4-methylpentan-1-one
CID 82011405
1-[2-(3-methylbutylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356353
(8aR)-7-[2-(3-methylbutylsulfanyl)acetyl]-2-(2-methylpropyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 100698268

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone?
The IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone (CID 111694911) is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone?
The canonical SMILES for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone is CC(C)CCSCC(=O)N1CC[C@H](O)C1.
What is the InChIKey of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone?
The InChIKey is FHBVDKGDAIMIQM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H21NO2S/c1-9(2)4-6-15-8-11(14)12-5-3-10(13)7-12/h9-10,13H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone?
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone has a molecular weight of 231.36 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone is sourced from PubChem (CID 111694911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).