N-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide

C11H21NO2S — CID 80595877

IUPACN-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide
SMILESCCC(C)(O)CNC(=O)C1CCCCS1
InChIInChI=1S/C11H21NO2S/c1-3-11(2,14)8-12-10(13)9-6-4-5-7-15-9/h9,14H,3-8H2,1-2H3,(H,12,13)
InChIKeyGLLXNDKXXMZKQJ-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.55
Rot. Bonds4

About N-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide

N-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide (PubChem CID 80595877) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide
PubChem CID80595877
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC NameN-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide
SMILESCCC(C)(O)CNC(=O)C1CCCCS1
InChIInChI=1S/C11H21NO2S/c1-3-11(2,14)8-12-10(13)9-6-4-5-7-15-9/h9,14H,3-8H2,1-2H3,(H,12,13)
InChIKeyGLLXNDKXXMZKQJ-UHFFFAOYSA-N
XLogP1.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid
CID 80594769
N-(2-hydroxy-2,3-dimethylpentyl)thiolane-2-carboxamide
CID 111477877
N-butylthiane-2-carboxamide
CID 110848251
3-cyclopentyl-N-(2-hydroxy-2-methylbutyl)propanamide
CID 65114785
N-(3-hydroxypropyl)thiane-2-carboxamide
CID 80595762
N-tert-butylthiolane-2-carboxamide
CID 64590756
N-[(3-hydroxycyclobutyl)methyl]thiane-2-carboxamide
CID 80595405
N-(4-chlorobutyl)thiane-2-carboxamide
CID 106845450
3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
CID 80612988
N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide
CID 114298861
N-(3-oxopentan-2-yl)thiane-2-carboxamide
CID 80593884
N-(2-hydroxy-2-methylbutyl)pyrrolidine-3-carboxamide
CID 65106728

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide?
The IUPAC name of N-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide (CID 80595877) is N-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide is CCC(C)(O)CNC(=O)C1CCCCS1.
What is the InChIKey of N-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide?
The InChIKey is GLLXNDKXXMZKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-3-11(2,14)8-12-10(13)9-6-4-5-7-15-9/h9,14H,3-8H2,1-2H3,(H,12,13).
What are the key properties of N-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide?
N-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide has a molecular weight of 231.36 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide is sourced from PubChem (CID 80595877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).