N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,4-dioxane-2-carboxamide

C10H19NO4S — CID 103798859

IUPACN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,4-dioxane-2-carboxamide
SMILESCSC(CO)C(C)NC(=O)C1COCCO1
InChIInChI=1S/C10H19NO4S/c1-7(9(5-12)16-2)11-10(13)8-6-14-3-4-15-8/h7-9,12H,3-6H2,1-2H3,(H,11,13)
InChIKeyHHFRKTOQTIPKKS-UHFFFAOYSA-N
MW249.33 g/mol
LogP-0.37
Rot. Bonds5

About N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,4-dioxane-2-carboxamide

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,4-dioxane-2-carboxamide (PubChem CID 103798859) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,4-dioxane-2-carboxamide
PubChem CID103798859
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,4-dioxane-2-carboxamide
SMILESCSC(CO)C(C)NC(=O)C1COCCO1
InChIInChI=1S/C10H19NO4S/c1-7(9(5-12)16-2)11-10(13)8-6-14-3-4-15-8/h7-9,12H,3-6H2,1-2H3,(H,11,13)
InChIKeyHHFRKTOQTIPKKS-UHFFFAOYSA-N
XLogP-0.37
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,4-dioxane-2-carboxamide (CID 103798859) is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,4-dioxane-2-carboxamide is CSC(CO)C(C)NC(=O)C1COCCO1.
What is the InChIKey of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,4-dioxane-2-carboxamide?
The InChIKey is HHFRKTOQTIPKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-7(9(5-12)16-2)11-10(13)8-6-14-3-4-15-8/h7-9,12H,3-6H2,1-2H3,(H,11,13).
What are the key properties of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,4-dioxane-2-carboxamide?
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,4-dioxane-2-carboxamide has a molecular weight of 249.33 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 103798859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).