3-hydroxyazetidine-1-carbothialdehyde

C4H7NOS — CID 121321380

IUPAC3-hydroxyazetidine-1-carbothialdehyde
SMILESOC1CN(C=S)C1
InChIInChI=1S/C4H7NOS/c6-4-1-5(2-4)3-7/h3-4,6H,1-2H2
InChIKeyFDXRCXGHXYMIPV-UHFFFAOYSA-N
MW117.17 g/mol
LogP-0.38
Rot. Bonds1

About 3-hydroxyazetidine-1-carbothialdehyde

3-hydroxyazetidine-1-carbothialdehyde (PubChem CID 121321380) has the molecular formula C4H7NOS and a molecular weight of 117.17 g/mol. Its IUPAC name is 3-hydroxyazetidine-1-carbothialdehyde.

Molecular Properties

Compound Name3-hydroxyazetidine-1-carbothialdehyde
PubChem CID121321380
Molecular FormulaC4H7NOS
Molecular Weight117.17 g/mol
Exact Mass117.02
IUPAC Name3-hydroxyazetidine-1-carbothialdehyde
SMILESOC1CN(C=S)C1
InChIInChI=1S/C4H7NOS/c6-4-1-5(2-4)3-7/h3-4,6H,1-2H2
InChIKeyFDXRCXGHXYMIPV-UHFFFAOYSA-N
XLogP-0.38
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.17
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxyazetidine-1-carbothialdehyde?
The IUPAC name of 3-hydroxyazetidine-1-carbothialdehyde (CID 121321380) is 3-hydroxyazetidine-1-carbothialdehyde.
What is the SMILES notation for 3-hydroxyazetidine-1-carbothialdehyde?
The canonical SMILES for 3-hydroxyazetidine-1-carbothialdehyde is OC1CN(C=S)C1.
What is the InChIKey of 3-hydroxyazetidine-1-carbothialdehyde?
The InChIKey is FDXRCXGHXYMIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NOS/c6-4-1-5(2-4)3-7/h3-4,6H,1-2H2.
What are the key properties of 3-hydroxyazetidine-1-carbothialdehyde?
3-hydroxyazetidine-1-carbothialdehyde has a molecular weight of 117.17 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyazetidine-1-carbothialdehyde is sourced from PubChem (CID 121321380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).