N-methoxy-1-oxothian-4-amine

C6H13NO2S — CID 82706588

IUPACN-methoxy-1-oxothian-4-amine
SMILESCONC1CCS(=O)CC1
InChIInChI=1S/C6H13NO2S/c1-9-7-6-2-4-10(8)5-3-6/h6-7H,2-5H2,1H3
InChIKeyZQHKJGZCDIPFLY-UHFFFAOYSA-N
MW163.24 g/mol
LogP0.05
Rot. Bonds2

About N-methoxy-1-oxothian-4-amine

N-methoxy-1-oxothian-4-amine (PubChem CID 82706588) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is N-methoxy-1-oxothian-4-amine.

Molecular Properties

Compound NameN-methoxy-1-oxothian-4-amine
PubChem CID82706588
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC NameN-methoxy-1-oxothian-4-amine
SMILESCONC1CCS(=O)CC1
InChIInChI=1S/C6H13NO2S/c1-9-7-6-2-4-10(8)5-3-6/h6-7H,2-5H2,1H3
InChIKeyZQHKJGZCDIPFLY-UHFFFAOYSA-N
XLogP0.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-1-oxothian-4-amine?
The IUPAC name of N-methoxy-1-oxothian-4-amine (CID 82706588) is N-methoxy-1-oxothian-4-amine.
What is the SMILES notation for N-methoxy-1-oxothian-4-amine?
The canonical SMILES for N-methoxy-1-oxothian-4-amine is CONC1CCS(=O)CC1.
What is the InChIKey of N-methoxy-1-oxothian-4-amine?
The InChIKey is ZQHKJGZCDIPFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-9-7-6-2-4-10(8)5-3-6/h6-7H,2-5H2,1H3.
What are the key properties of N-methoxy-1-oxothian-4-amine?
N-methoxy-1-oxothian-4-amine has a molecular weight of 163.24 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-1-oxothian-4-amine is sourced from PubChem (CID 82706588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).