N-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)methanimine

C12H15NO3S — CID 3118310

IUPACN-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H15NO3S/c1-16-12-4-2-10(3-5-12)8-13-11-6-7-17(14,15)9-11/h2-5,8,11H,6-7,9H2,1H3/b13-8+
InChIKeyPFBNFRWMQUSYFB-MDWZMJQESA-N
MW253.32 g/mol
LogP1.30
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)methanimine

N-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)methanimine (PubChem CID 3118310) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)methanimine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)methanimine
PubChem CID3118310
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H15NO3S/c1-16-12-4-2-10(3-5-12)8-13-11-6-7-17(14,15)9-11/h2-5,8,11H,6-7,9H2,1H3/b13-8+
InChIKeyPFBNFRWMQUSYFB-MDWZMJQESA-N
XLogP1.30
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.30
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 N-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)methanimine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)methanimine (CID 3118310) is N-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)methanimine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)methanimine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)methanimine is COc1ccc(/C=N/C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)methanimine?
The InChIKey is PFBNFRWMQUSYFB-MDWZMJQESA-N. The full InChI is InChI=1S/C12H15NO3S/c1-16-12-4-2-10(3-5-12)8-13-11-6-7-17(14,15)9-11/h2-5,8,11H,6-7,9H2,1H3/b13-8+.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)methanimine?
N-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)methanimine has a molecular weight of 253.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)methanimine is sourced from PubChem (CID 3118310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).