4-(benzylideneamino)-1,1-dioxothiolan-3-ol

C11H13NO3S — CID 3750205

IUPAC4-(benzylideneamino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(/N=C/c2ccccc2)C1
InChIInChI=1S/C11H13NO3S/c13-11-8-16(14,15)7-10(11)12-6-9-4-2-1-3-5-9/h1-6,10-11,13H,7-8H2/b12-6+
InChIKeyQLXOSZJYWPDUES-WUXMJOGZSA-N
MW239.30 g/mol
LogP0.26
Rot. Bonds2

About 4-(benzylideneamino)-1,1-dioxothiolan-3-ol

4-(benzylideneamino)-1,1-dioxothiolan-3-ol (PubChem CID 3750205) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-(benzylideneamino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(benzylideneamino)-1,1-dioxothiolan-3-ol
PubChem CID3750205
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name4-(benzylideneamino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(/N=C/c2ccccc2)C1
InChIInChI=1S/C11H13NO3S/c13-11-8-16(14,15)7-10(11)12-6-9-4-2-1-3-5-9/h1-6,10-11,13H,7-8H2/b12-6+
InChIKeyQLXOSZJYWPDUES-WUXMJOGZSA-N
XLogP0.26
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.26
H-Bond Donors ≤ 51
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 4-(benzylideneamino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(benzylideneamino)-1,1-dioxothiolan-3-ol (CID 3750205) is 4-(benzylideneamino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(benzylideneamino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(benzylideneamino)-1,1-dioxothiolan-3-ol is O=S1(=O)CC(O)C(/N=C/c2ccccc2)C1.
What is the InChIKey of 4-(benzylideneamino)-1,1-dioxothiolan-3-ol?
The InChIKey is QLXOSZJYWPDUES-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H13NO3S/c13-11-8-16(14,15)7-10(11)12-6-9-4-2-1-3-5-9/h1-6,10-11,13H,7-8H2/b12-6+.
What are the key properties of 4-(benzylideneamino)-1,1-dioxothiolan-3-ol?
4-(benzylideneamino)-1,1-dioxothiolan-3-ol has a molecular weight of 239.30 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylideneamino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 3750205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).