S-methyl 3-hydroxypyrrolidine-1-carbothioate

C6H11NO2S — CID 91263437

IUPACS-methyl 3-hydroxypyrrolidine-1-carbothioate
SMILESCSC(=O)N1CCC(O)C1
InChIInChI=1S/C6H11NO2S/c1-10-6(9)7-3-2-5(8)4-7/h5,8H,2-4H2,1H3
InChIKeyQTZPAYQNKAKYBG-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.54
Rot. Bonds

About S-methyl 3-hydroxypyrrolidine-1-carbothioate

S-methyl 3-hydroxypyrrolidine-1-carbothioate (PubChem CID 91263437) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is S-methyl 3-hydroxypyrrolidine-1-carbothioate.

Molecular Properties

Compound NameS-methyl 3-hydroxypyrrolidine-1-carbothioate
PubChem CID91263437
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC NameS-methyl 3-hydroxypyrrolidine-1-carbothioate
SMILESCSC(=O)N1CCC(O)C1
InChIInChI=1S/C6H11NO2S/c1-10-6(9)7-3-2-5(8)4-7/h5,8H,2-4H2,1H3
InChIKeyQTZPAYQNKAKYBG-UHFFFAOYSA-N
XLogP0.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746
cyclobutyl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291381
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfanyloxyethanone
CID 167101196
(3S)-3-hydroxypyrrolidine-1-carboxamide;hydrochloride
CID 173100339
cyclohexyl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66260468
1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one
CID 91486972
1-(3-hydroxypyrrolidin-1-yl)but-2-yn-1-one
CID 107989544
[(3S)-3-hydroxypyrrolidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 131113542
[(3S)-3-hydroxypyrrolidin-1-yl]-(1-methylcyclopropyl)methanone
CID 130162770
(2R)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 86323735
(2,2-dichlorocyclopropyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561130
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-hydroxypyrrolidine-1-carbothioate?
The IUPAC name of S-methyl 3-hydroxypyrrolidine-1-carbothioate (CID 91263437) is S-methyl 3-hydroxypyrrolidine-1-carbothioate.
What is the SMILES notation for S-methyl 3-hydroxypyrrolidine-1-carbothioate?
The canonical SMILES for S-methyl 3-hydroxypyrrolidine-1-carbothioate is CSC(=O)N1CCC(O)C1.
What is the InChIKey of S-methyl 3-hydroxypyrrolidine-1-carbothioate?
The InChIKey is QTZPAYQNKAKYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-10-6(9)7-3-2-5(8)4-7/h5,8H,2-4H2,1H3.
What are the key properties of S-methyl 3-hydroxypyrrolidine-1-carbothioate?
S-methyl 3-hydroxypyrrolidine-1-carbothioate has a molecular weight of 161.23 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-hydroxypyrrolidine-1-carbothioate is sourced from PubChem (CID 91263437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).