N-(3-oxopentan-2-yl)thiane-2-carboxamide

C11H19NO2S — CID 80593884

IUPACN-(3-oxopentan-2-yl)thiane-2-carboxamide
SMILESCCC(=O)C(C)NC(=O)C1CCCCS1
InChIInChI=1S/C11H19NO2S/c1-3-9(13)8(2)12-11(14)10-6-4-5-7-15-10/h8,10H,3-7H2,1-2H3,(H,12,14)
InChIKeyOXECSHYYBFVHBE-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.76
Rot. Bonds4

About N-(3-oxopentan-2-yl)thiane-2-carboxamide

N-(3-oxopentan-2-yl)thiane-2-carboxamide (PubChem CID 80593884) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is N-(3-oxopentan-2-yl)thiane-2-carboxamide.

Molecular Properties

Compound NameN-(3-oxopentan-2-yl)thiane-2-carboxamide
PubChem CID80593884
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC NameN-(3-oxopentan-2-yl)thiane-2-carboxamide
SMILESCCC(=O)C(C)NC(=O)C1CCCCS1
InChIInChI=1S/C11H19NO2S/c1-3-9(13)8(2)12-11(14)10-6-4-5-7-15-10/h8,10H,3-7H2,1-2H3,(H,12,14)
InChIKeyOXECSHYYBFVHBE-UHFFFAOYSA-N
XLogP1.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide
CID 114311692
3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid
CID 80594011
N-[(2R)-1-hydroxybutan-2-yl]thiolane-2-carboxamide
CID 103920134
N-butylthiane-2-carboxamide
CID 110848251
N-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide
CID 106184222
(2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid
CID 104906428
4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid
CID 80593513
2-methyl-1-(thian-2-yl)pentan-1-one
CID 80596492
N-(1-aminohexan-2-yl)thiolane-2-carboxamide
CID 80698105
N-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide
CID 80595877
2-amino-1-(thian-2-yl)propan-1-one
CID 115014219
1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide
CID 64996718

Frequently Asked Questions

What is the IUPAC name of N-(3-oxopentan-2-yl)thiane-2-carboxamide?
The IUPAC name of N-(3-oxopentan-2-yl)thiane-2-carboxamide (CID 80593884) is N-(3-oxopentan-2-yl)thiane-2-carboxamide.
What is the SMILES notation for N-(3-oxopentan-2-yl)thiane-2-carboxamide?
The canonical SMILES for N-(3-oxopentan-2-yl)thiane-2-carboxamide is CCC(=O)C(C)NC(=O)C1CCCCS1.
What is the InChIKey of N-(3-oxopentan-2-yl)thiane-2-carboxamide?
The InChIKey is OXECSHYYBFVHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-3-9(13)8(2)12-11(14)10-6-4-5-7-15-10/h8,10H,3-7H2,1-2H3,(H,12,14).
What are the key properties of N-(3-oxopentan-2-yl)thiane-2-carboxamide?
N-(3-oxopentan-2-yl)thiane-2-carboxamide has a molecular weight of 229.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxopentan-2-yl)thiane-2-carboxamide is sourced from PubChem (CID 80593884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).