2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide

C7H15NO2S — CID 65418587

IUPAC2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
SMILESCNC(=O)CSC(C)CCO
InChIInChI=1S/C7H15NO2S/c1-6(3-4-9)11-5-7(10)8-2/h6,9H,3-5H2,1-2H3,(H,8,10)
InChIKeyBPSYDJINRWUEAA-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.24
Rot. Bonds5

About 2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide

2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide (PubChem CID 65418587) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is 2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
PubChem CID65418587
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
SMILESCNC(=O)CSC(C)CCO
InChIInChI=1S/C7H15NO2S/c1-6(3-4-9)11-5-7(10)8-2/h6,9H,3-5H2,1-2H3,(H,8,10)
InChIKeyBPSYDJINRWUEAA-UHFFFAOYSA-N
XLogP0.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide?
The IUPAC name of 2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide (CID 65418587) is 2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide.
What is the SMILES notation for 2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide?
The canonical SMILES for 2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide is CNC(=O)CSC(C)CCO.
What is the InChIKey of 2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide?
The InChIKey is BPSYDJINRWUEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-6(3-4-9)11-5-7(10)8-2/h6,9H,3-5H2,1-2H3,(H,8,10).
What are the key properties of 2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide?
2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide has a molecular weight of 177.27 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide is sourced from PubChem (CID 65418587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).