1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde

C5H7NO2S — CID 20622975

IUPAC1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde
SMILESO=CC1CCC(=S)N1O
InChIInChI=1S/C5H7NO2S/c7-3-4-1-2-5(9)6(4)8/h3-4,8H,1-2H2
InChIKeyNGDZTPNUYGFGIK-UHFFFAOYSA-N
MW145.18 g/mol
LogP0.37
Rot. Bonds1

About 1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde

1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde (PubChem CID 20622975) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde
PubChem CID20622975
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde
SMILESO=CC1CCC(=S)N1O
InChIInChI=1S/C5H7NO2S/c7-3-4-1-2-5(9)6(4)8/h3-4,8H,1-2H2
InChIKeyNGDZTPNUYGFGIK-UHFFFAOYSA-N
XLogP0.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde
CID 59927093
(2R)-1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde
CID 59926721
(2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde
CID 54505407
1-hydroxypiperidine-2-carbaldehyde
CID 173140570
(2S)-1-(2-cyclopropylideneethyl)pyrrolidine-2-carbaldehyde
CID 45115948
4-methylidenecyclohexane-1-carbaldehyde
CID 15818136
(3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbaldehyde
CID 59925720
1-hydroxy-5-sulfanylidenepyrrolidin-2-one
CID 140625506
(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde
CID 59925725
1-azidopiperidine-2-carbaldehyde
CID 150070676
1-(cyclohexanecarbonyl)pyrrolidine-2-carbaldehyde
CID 146358075
1-(2-oxopyrrolidin-1-yl)azetidine-2-carbaldehyde
CID 174587950

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde?
The IUPAC name of 1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde (CID 20622975) is 1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde is O=CC1CCC(=S)N1O.
What is the InChIKey of 1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde?
The InChIKey is NGDZTPNUYGFGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c7-3-4-1-2-5(9)6(4)8/h3-4,8H,1-2H2.
What are the key properties of 1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde?
1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde has a molecular weight of 145.18 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde is sourced from PubChem (CID 20622975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).