N-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide

C10H16N2O3S — CID 104519277

IUPACN-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide
SMILESCC(C#N)CNC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H16N2O3S/c1-8(6-11)7-12-10(13)9-4-2-3-5-16(9,14)15/h8-9H,2-5,7H2,1H3,(H,12,13)
InChIKeyVBWCKYFLLUVOQB-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.23
Rot. Bonds3

About N-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide

N-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104519277) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is N-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104519277
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC NameN-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide
SMILESCC(C#N)CNC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H16N2O3S/c1-8(6-11)7-12-10(13)9-4-2-3-5-16(9,14)15/h8-9H,2-5,7H2,1H3,(H,12,13)
InChIKeyVBWCKYFLLUVOQB-UHFFFAOYSA-N
XLogP0.23
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-hydroxypropyl]-1,1-dioxothiolane-2-carboxamide
CID 164654059
N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide
CID 104522379
N-(2-aminopropyl)-1,1-dioxothiolane-2-carboxamide
CID 164655113
N-(2-cyanopropyl)cyclooctanecarboxamide
CID 65018661
N-(3-cyanopropyl)-1,1-dioxothiane-2-carboxamide
CID 104519274
2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile
CID 104519592
N-(2-cyanopropyl)oxane-2-carboxamide
CID 62652934
N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide
CID 104920511
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400
N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104522465
N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide
CID 106843204
N-(2-cyanopropyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 104919622

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide (CID 104519277) is N-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide is CC(C#N)CNC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is VBWCKYFLLUVOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-8(6-11)7-12-10(13)9-4-2-3-5-16(9,14)15/h8-9H,2-5,7H2,1H3,(H,12,13).
What are the key properties of N-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide?
N-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 244.32 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104519277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).