N-(1-hydroxy-4-methylpentan-2-yl)-1,1-dioxothiane-2-carboxamide

C12H23NO4S — CID 104520433

IUPACN-(1-hydroxy-4-methylpentan-2-yl)-1,1-dioxothiane-2-carboxamide
SMILESCC(C)CC(CO)NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H23NO4S/c1-9(2)7-10(8-14)13-12(15)11-5-3-4-6-18(11,16)17/h9-11,14H,3-8H2,1-2H3,(H,13,15)
InChIKeyICWHVWVJDBYCMJ-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.48
Rot. Bonds5

About N-(1-hydroxy-4-methylpentan-2-yl)-1,1-dioxothiane-2-carboxamide

N-(1-hydroxy-4-methylpentan-2-yl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104520433) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is N-(1-hydroxy-4-methylpentan-2-yl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-4-methylpentan-2-yl)-1,1-dioxothiane-2-carboxamide
PubChem CID104520433
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC NameN-(1-hydroxy-4-methylpentan-2-yl)-1,1-dioxothiane-2-carboxamide
SMILESCC(C)CC(CO)NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H23NO4S/c1-9(2)7-10(8-14)13-12(15)11-5-3-4-6-18(11,16)17/h9-11,14H,3-8H2,1-2H3,(H,13,15)
InChIKeyICWHVWVJDBYCMJ-UHFFFAOYSA-N
XLogP0.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4-methylpentan-2-yl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(1-hydroxy-4-methylpentan-2-yl)-1,1-dioxothiane-2-carboxamide (CID 104520433) is N-(1-hydroxy-4-methylpentan-2-yl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(1-hydroxy-4-methylpentan-2-yl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(1-hydroxy-4-methylpentan-2-yl)-1,1-dioxothiane-2-carboxamide is CC(C)CC(CO)NC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(1-hydroxy-4-methylpentan-2-yl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is ICWHVWVJDBYCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-9(2)7-10(8-14)13-12(15)11-5-3-4-6-18(11,16)17/h9-11,14H,3-8H2,1-2H3,(H,13,15).
What are the key properties of N-(1-hydroxy-4-methylpentan-2-yl)-1,1-dioxothiane-2-carboxamide?
N-(1-hydroxy-4-methylpentan-2-yl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 277.39 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4-methylpentan-2-yl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104520433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).