N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine

C10H13NO3S — CID 27309079

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine
SMILESCc1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C10H13NO3S/c1-8-2-3-10(14-8)6-11-9-4-5-15(12,13)7-9/h2-3,6,9H,4-5,7H2,1H3/b11-6+/t9-/m0/s1
InChIKeyYMSREWLMBPGPBJ-CAXXOGMASA-N
MW227.28 g/mol
LogP1.19
Rot. Bonds2

About N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine

N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine (PubChem CID 27309079) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine
PubChem CID27309079
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine
SMILESCc1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C10H13NO3S/c1-8-2-3-10(14-8)6-11-9-4-5-15(12,13)7-9/h2-3,6,9H,4-5,7H2,1H3/b11-6+/t9-/m0/s1
InChIKeyYMSREWLMBPGPBJ-CAXXOGMASA-N
XLogP1.19
TPSA59.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.19
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-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine (CID 27309079) is N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine is Cc1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)o1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine?
The InChIKey is YMSREWLMBPGPBJ-CAXXOGMASA-N. The full InChI is InChI=1S/C10H13NO3S/c1-8-2-3-10(14-8)6-11-9-4-5-15(12,13)7-9/h2-3,6,9H,4-5,7H2,1H3/b11-6+/t9-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine?
N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine has a molecular weight of 227.28 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine is sourced from PubChem (CID 27309079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).