2-sulfanylidenepyrrolidine-3-carbaldehyde

C5H7NOS — CID 14631420

IUPAC2-sulfanylidenepyrrolidine-3-carbaldehyde
SMILESO=CC1CCNC1=S
InChIInChI=1S/C5H7NOS/c7-3-4-1-2-6-5(4)8/h3-4H,1-2H2,(H,6,8)
InChIKeyAANLSLDLHMPFRU-UHFFFAOYSA-N
MW129.18 g/mol
LogP0.12
Rot. Bonds1

About 2-sulfanylidenepyrrolidine-3-carbaldehyde

2-sulfanylidenepyrrolidine-3-carbaldehyde (PubChem CID 14631420) has the molecular formula C5H7NOS and a molecular weight of 129.18 g/mol. Its IUPAC name is 2-sulfanylidenepyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name2-sulfanylidenepyrrolidine-3-carbaldehyde
PubChem CID14631420
Molecular FormulaC5H7NOS
Molecular Weight129.18 g/mol
Exact Mass129.02
IUPAC Name2-sulfanylidenepyrrolidine-3-carbaldehyde
SMILESO=CC1CCNC1=S
InChIInChI=1S/C5H7NOS/c7-3-4-1-2-6-5(4)8/h3-4H,1-2H2,(H,6,8)
InChIKeyAANLSLDLHMPFRU-UHFFFAOYSA-N
XLogP0.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Pyrrolidine-3-carbaldehyde
CID 11521070
(3R)-pyrrolidine-3-carbaldehyde
CID 86329550
(3S)-pyrrolidine-3-carbaldehyde
CID 86329552
Pyrrolidin-1-ium-3-carbaldehyde
CID 163704126

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidenepyrrolidine-3-carbaldehyde?
The IUPAC name of 2-sulfanylidenepyrrolidine-3-carbaldehyde (CID 14631420) is 2-sulfanylidenepyrrolidine-3-carbaldehyde.
What is the SMILES notation for 2-sulfanylidenepyrrolidine-3-carbaldehyde?
The canonical SMILES for 2-sulfanylidenepyrrolidine-3-carbaldehyde is O=CC1CCNC1=S.
What is the InChIKey of 2-sulfanylidenepyrrolidine-3-carbaldehyde?
The InChIKey is AANLSLDLHMPFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS/c7-3-4-1-2-6-5(4)8/h3-4H,1-2H2,(H,6,8).
What are the key properties of 2-sulfanylidenepyrrolidine-3-carbaldehyde?
2-sulfanylidenepyrrolidine-3-carbaldehyde has a molecular weight of 129.18 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidenepyrrolidine-3-carbaldehyde is sourced from PubChem (CID 14631420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).