N-[(1,1-dioxothietan-3-yl)methyl]formamide

C5H9NO3S — CID 144535995

IUPACN-[(1,1-dioxothietan-3-yl)methyl]formamide
SMILESO=CNCC1CS(=O)(=O)C1
InChIInChI=1S/C5H9NO3S/c7-4-6-1-5-2-10(8,9)3-5/h4-5H,1-3H2,(H,6,7)
InChIKeyVGKWIGDBKQXTKX-UHFFFAOYSA-N
MW163.20 g/mol
LogP-1.22
Rot. Bonds3

About N-[(1,1-dioxothietan-3-yl)methyl]formamide

N-[(1,1-dioxothietan-3-yl)methyl]formamide (PubChem CID 144535995) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is N-[(1,1-dioxothietan-3-yl)methyl]formamide.

Molecular Properties

Compound NameN-[(1,1-dioxothietan-3-yl)methyl]formamide
PubChem CID144535995
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC NameN-[(1,1-dioxothietan-3-yl)methyl]formamide
SMILESO=CNCC1CS(=O)(=O)C1
InChIInChI=1S/C5H9NO3S/c7-4-6-1-5-2-10(8,9)3-5/h4-5H,1-3H2,(H,6,7)
InChIKeyVGKWIGDBKQXTKX-UHFFFAOYSA-N
XLogP-1.22
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothietan-3-yl)methyl]formamide?
The IUPAC name of N-[(1,1-dioxothietan-3-yl)methyl]formamide (CID 144535995) is N-[(1,1-dioxothietan-3-yl)methyl]formamide.
What is the SMILES notation for N-[(1,1-dioxothietan-3-yl)methyl]formamide?
The canonical SMILES for N-[(1,1-dioxothietan-3-yl)methyl]formamide is O=CNCC1CS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothietan-3-yl)methyl]formamide?
The InChIKey is VGKWIGDBKQXTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c7-4-6-1-5-2-10(8,9)3-5/h4-5H,1-3H2,(H,6,7).
What are the key properties of N-[(1,1-dioxothietan-3-yl)methyl]formamide?
N-[(1,1-dioxothietan-3-yl)methyl]formamide has a molecular weight of 163.20 g/mol, XLogP of -1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothietan-3-yl)methyl]formamide is sourced from PubChem (CID 144535995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).