2-[methyl(oxan-4-ylsulfonyl)amino]ethanethioamide

C8H16N2O3S2 — CID 62048266

IUPAC2-[methyl(oxan-4-ylsulfonyl)amino]ethanethioamide
SMILESCN(CC(N)=S)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C8H16N2O3S2/c1-10(6-8(9)14)15(11,12)7-2-4-13-5-3-7/h7H,2-6H2,1H3,(H2,9,14)
InChIKeyJOGVQJJLBDLLRR-UHFFFAOYSA-N
MW252.36 g/mol
LogP-0.29
Rot. Bonds4

About 2-[methyl(oxan-4-ylsulfonyl)amino]ethanethioamide

2-[methyl(oxan-4-ylsulfonyl)amino]ethanethioamide (PubChem CID 62048266) has the molecular formula C8H16N2O3S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[methyl(oxan-4-ylsulfonyl)amino]ethanethioamide.

Molecular Properties

Compound Name2-[methyl(oxan-4-ylsulfonyl)amino]ethanethioamide
PubChem CID62048266
Molecular FormulaC8H16N2O3S2
Molecular Weight252.36 g/mol
Exact Mass252.06
IUPAC Name2-[methyl(oxan-4-ylsulfonyl)amino]ethanethioamide
SMILESCN(CC(N)=S)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C8H16N2O3S2/c1-10(6-8(9)14)15(11,12)7-2-4-13-5-3-7/h7H,2-6H2,1H3,(H2,9,14)
InChIKeyJOGVQJJLBDLLRR-UHFFFAOYSA-N
XLogP-0.29
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(oxan-4-ylsulfonyl)amino]ethanethioamide?
The IUPAC name of 2-[methyl(oxan-4-ylsulfonyl)amino]ethanethioamide (CID 62048266) is 2-[methyl(oxan-4-ylsulfonyl)amino]ethanethioamide.
What is the SMILES notation for 2-[methyl(oxan-4-ylsulfonyl)amino]ethanethioamide?
The canonical SMILES for 2-[methyl(oxan-4-ylsulfonyl)amino]ethanethioamide is CN(CC(N)=S)S(=O)(=O)C1CCOCC1.
What is the InChIKey of 2-[methyl(oxan-4-ylsulfonyl)amino]ethanethioamide?
The InChIKey is JOGVQJJLBDLLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S2/c1-10(6-8(9)14)15(11,12)7-2-4-13-5-3-7/h7H,2-6H2,1H3,(H2,9,14).
What are the key properties of 2-[methyl(oxan-4-ylsulfonyl)amino]ethanethioamide?
2-[methyl(oxan-4-ylsulfonyl)amino]ethanethioamide has a molecular weight of 252.36 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxan-4-ylsulfonyl)amino]ethanethioamide is sourced from PubChem (CID 62048266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).