4-(oxoboranylmethylamino)-5-sulfanylidenepyrrolidine-2-carbaldehyde

C6H9BN2O2S — CID 20649059

IUPAC4-(oxoboranylmethylamino)-5-sulfanylidenepyrrolidine-2-carbaldehyde
SMILESO=BCNC1CC(C=O)NC1=S
InChIInChI=1S/C6H9BN2O2S/c10-2-4-1-5(6(12)9-4)8-3-7-11/h2,4-5,8H,1,3H2,(H,9,12)
InChIKeyLRJQXONGJIUTEX-UHFFFAOYSA-N
MW184.03 g/mol
LogP-1.16
Rot. Bonds4

About 4-(oxoboranylmethylamino)-5-sulfanylidenepyrrolidine-2-carbaldehyde

4-(oxoboranylmethylamino)-5-sulfanylidenepyrrolidine-2-carbaldehyde (PubChem CID 20649059) has the molecular formula C6H9BN2O2S and a molecular weight of 184.03 g/mol. Its IUPAC name is 4-(oxoboranylmethylamino)-5-sulfanylidenepyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name4-(oxoboranylmethylamino)-5-sulfanylidenepyrrolidine-2-carbaldehyde
PubChem CID20649059
Molecular FormulaC6H9BN2O2S
Molecular Weight184.03 g/mol
Exact Mass184.05
IUPAC Name4-(oxoboranylmethylamino)-5-sulfanylidenepyrrolidine-2-carbaldehyde
SMILESO=BCNC1CC(C=O)NC1=S
InChIInChI=1S/C6H9BN2O2S/c10-2-4-1-5(6(12)9-4)8-3-7-11/h2,4-5,8H,1,3H2,(H,9,12)
InChIKeyLRJQXONGJIUTEX-UHFFFAOYSA-N
XLogP-1.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.03
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 59927041
CID 59927041
CID 59926489
CID 59926489
2-azabicyclo[2.2.1]heptane-3-thione
CID 71376025
CID 59926900
CID 59926900
(4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde
CID 174564287
3-phenylcyclobutane-1-carbaldehyde
CID 45083349
5-aminopyrrolidine-2-carbaldehyde
CID 173320823
1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde
CID 20622975
(2S)-1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde
CID 59927093
(2R)-1-hydroxy-5-sulfanylidenepyrrolidine-2-carbaldehyde
CID 59926721
1-(3,4-dichlorophenyl)pyrazolidine-3-carbaldehyde
CID 174772773
2,3,4-trihydroxypiperidine-2-carbaldehyde
CID 174706706

Frequently Asked Questions

What is the IUPAC name of 4-(oxoboranylmethylamino)-5-sulfanylidenepyrrolidine-2-carbaldehyde?
The IUPAC name of 4-(oxoboranylmethylamino)-5-sulfanylidenepyrrolidine-2-carbaldehyde (CID 20649059) is 4-(oxoboranylmethylamino)-5-sulfanylidenepyrrolidine-2-carbaldehyde.
What is the SMILES notation for 4-(oxoboranylmethylamino)-5-sulfanylidenepyrrolidine-2-carbaldehyde?
The canonical SMILES for 4-(oxoboranylmethylamino)-5-sulfanylidenepyrrolidine-2-carbaldehyde is O=BCNC1CC(C=O)NC1=S.
What is the InChIKey of 4-(oxoboranylmethylamino)-5-sulfanylidenepyrrolidine-2-carbaldehyde?
The InChIKey is LRJQXONGJIUTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BN2O2S/c10-2-4-1-5(6(12)9-4)8-3-7-11/h2,4-5,8H,1,3H2,(H,9,12).
What are the key properties of 4-(oxoboranylmethylamino)-5-sulfanylidenepyrrolidine-2-carbaldehyde?
4-(oxoboranylmethylamino)-5-sulfanylidenepyrrolidine-2-carbaldehyde has a molecular weight of 184.03 g/mol, XLogP of -1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxoboranylmethylamino)-5-sulfanylidenepyrrolidine-2-carbaldehyde is sourced from PubChem (CID 20649059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).