N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide

C10H19NO4S — CID 106843204

IUPACN-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(NCCCCO)C1CCCCS1(=O)=O
InChIInChI=1S/C10H19NO4S/c12-7-3-2-6-11-10(13)9-5-1-4-8-16(9,14)15/h9,12H,1-8H2,(H,11,13)
InChIKeyMEKPQPHPJZTRRA-UHFFFAOYSA-N
MW249.33 g/mol
LogP-0.16
Rot. Bonds5

About N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide

N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 106843204) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide
PubChem CID106843204
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC NameN-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(NCCCCO)C1CCCCS1(=O)=O
InChIInChI=1S/C10H19NO4S/c12-7-3-2-6-11-10(13)9-5-1-4-8-16(9,14)15/h9,12H,1-8H2,(H,11,13)
InChIKeyMEKPQPHPJZTRRA-UHFFFAOYSA-N
XLogP-0.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide
CID 104520193
N-(3-cyanopropyl)-1,1-dioxothiane-2-carboxamide
CID 104519274
N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide
CID 104920511
1,1-dioxo-N-(3-sulfamoylpropyl)thiane-2-carboxamide
CID 104521843
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400
1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide
CID 104517900
N-(4-hydroxybutyl)cyclopentanecarboxamide
CID 106843693
N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide
CID 104921175
N-(6-hydroxyhexyl)cyclopentanecarboxamide
CID 70973936
N-[[2-(hydroxymethyl)cyclopentyl]methyl]-1,1-dioxothiane-2-carboxamide
CID 104520487
4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid
CID 120512996
N-(2-amino-2-methylpropyl)-1,1-dioxothiane-2-carboxamide
CID 104520827

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide (CID 106843204) is N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide is O=C(NCCCCO)C1CCCCS1(=O)=O.
What is the InChIKey of N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is MEKPQPHPJZTRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c12-7-3-2-6-11-10(13)9-5-1-4-8-16(9,14)15/h9,12H,1-8H2,(H,11,13).
What are the key properties of N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide?
N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 249.33 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 106843204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).