N-(2-hydroxy-2,4-dimethylpentyl)-1,1-dioxothiane-2-carboxamide

C13H25NO4S — CID 104520509

IUPACN-(2-hydroxy-2,4-dimethylpentyl)-1,1-dioxothiane-2-carboxamide
SMILESCC(C)CC(C)(O)CNC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H25NO4S/c1-10(2)8-13(3,16)9-14-12(15)11-6-4-5-7-19(11,17)18/h10-11,16H,4-9H2,1-3H3,(H,14,15)
InChIKeySVWOAOYFDZRXKE-UHFFFAOYSA-N
MW291.41 g/mol
LogP0.87
Rot. Bonds5

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

N-(2-hydroxy-2,4-dimethylpentyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104520509) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is N-(2-hydroxy-2,4-dimethylpentyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,4-dimethylpentyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104520509
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC NameN-(2-hydroxy-2,4-dimethylpentyl)-1,1-dioxothiane-2-carboxamide
SMILESCC(C)CC(C)(O)CNC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H25NO4S/c1-10(2)8-13(3,16)9-14-12(15)11-6-4-5-7-19(11,17)18/h10-11,16H,4-9H2,1-3H3,(H,14,15)
InChIKeySVWOAOYFDZRXKE-UHFFFAOYSA-N
XLogP0.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2,4-dimethylpentyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(2-hydroxy-2,4-dimethylpentyl)-1,1-dioxothiane-2-carboxamide (CID 104520509) is N-(2-hydroxy-2,4-dimethylpentyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2,4-dimethylpentyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-2,4-dimethylpentyl)-1,1-dioxothiane-2-carboxamide is CC(C)CC(C)(O)CNC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(2-hydroxy-2,4-dimethylpentyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is SVWOAOYFDZRXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-10(2)8-13(3,16)9-14-12(15)11-6-4-5-7-19(11,17)18/h10-11,16H,4-9H2,1-3H3,(H,14,15).
What are the key properties of N-(2-hydroxy-2,4-dimethylpentyl)-1,1-dioxothiane-2-carboxamide?
N-(2-hydroxy-2,4-dimethylpentyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 291.41 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2,4-dimethylpentyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104520509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).