2-(furan-2-ylmethylideneamino)thiolan-3-one

C9H9NO2S — CID 57305817

IUPAC2-(furan-2-ylmethylideneamino)thiolan-3-one
SMILESO=C1CCSC1N=Cc1ccco1
InChIInChI=1S/C9H9NO2S/c11-8-3-5-13-9(8)10-6-7-2-1-4-12-7/h1-2,4,6,9H,3,5H2
InChIKeySAMPHDWBTNHVOQ-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.73
Rot. Bonds2

About 2-(furan-2-ylmethylideneamino)thiolan-3-one

2-(furan-2-ylmethylideneamino)thiolan-3-one (PubChem CID 57305817) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-(furan-2-ylmethylideneamino)thiolan-3-one.

Molecular Properties

Compound Name2-(furan-2-ylmethylideneamino)thiolan-3-one
PubChem CID57305817
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name2-(furan-2-ylmethylideneamino)thiolan-3-one
SMILESO=C1CCSC1N=Cc1ccco1
InChIInChI=1S/C9H9NO2S/c11-8-3-5-13-9(8)10-6-7-2-1-4-12-7/h1-2,4,6,9H,3,5H2
InChIKeySAMPHDWBTNHVOQ-UHFFFAOYSA-N
XLogP1.73
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylideneamino)thiolan-3-one?
The IUPAC name of 2-(furan-2-ylmethylideneamino)thiolan-3-one (CID 57305817) is 2-(furan-2-ylmethylideneamino)thiolan-3-one.
What is the SMILES notation for 2-(furan-2-ylmethylideneamino)thiolan-3-one?
The canonical SMILES for 2-(furan-2-ylmethylideneamino)thiolan-3-one is O=C1CCSC1N=Cc1ccco1.
What is the InChIKey of 2-(furan-2-ylmethylideneamino)thiolan-3-one?
The InChIKey is SAMPHDWBTNHVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c11-8-3-5-13-9(8)10-6-7-2-1-4-12-7/h1-2,4,6,9H,3,5H2.
What are the key properties of 2-(furan-2-ylmethylideneamino)thiolan-3-one?
2-(furan-2-ylmethylideneamino)thiolan-3-one has a molecular weight of 195.24 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylideneamino)thiolan-3-one is sourced from PubChem (CID 57305817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).