N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylpentanamide

C13H25NO3S — CID 118669219

IUPACN-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylpentanamide
SMILESCCCC(C)(C)C(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H25NO3S/c1-4-7-13(2,3)12(15)14-10-11-5-8-18(16,17)9-6-11/h11H,4-10H2,1-3H3,(H,14,15)
InChIKeyUQKUFIUAGIWQOC-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.75
Rot. Bonds5

About N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylpentanamide

N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylpentanamide (PubChem CID 118669219) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylpentanamide.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylpentanamide
PubChem CID118669219
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylpentanamide
SMILESCCCC(C)(C)C(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H25NO3S/c1-4-7-13(2,3)12(15)14-10-11-5-8-18(16,17)9-6-11/h11H,4-10H2,1-3H3,(H,14,15)
InChIKeyUQKUFIUAGIWQOC-UHFFFAOYSA-N
XLogP1.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8Lambda6-thia-2-azaspiro[4.5]decane-3,8,8-trione
CID 66107161
N-[(4-methyl-1,1-dioxothian-4-yl)methyl]-3-sulfanylpropanamide
CID 177681351
(3R)-N,N-dibutyl-1,1-dioxothiane-3-carboxamide
CID 125535577
N-[(1-ethylcyclobutyl)methyl]-3-(methylsulfonyl)propanamide
CID 131913293
(1R)-2,2-dimethyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide
CID 164634854
2-[(3S)-1,1-dioxo-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1,4-thiazinan-3-yl]-N-methylacetamide
CID 164640349
N-Cyclohexyl-2-ethyl-2-(ethylsulfonyl)butyramide
CID 3027789
N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3-tetrafluorobutanamide
CID 163828199
N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,3,3,5,5,5-heptafluoropentanamide
CID 163828200
N-(2-tert-butylsulfinylethyl)-1-propylcyclobutane-1-carboxamide
CID 71852652
6-Butyl-6-ethyl-1,1-dioxo-1,4-thiazepan-5-one
CID 23521848
4-methyl-N-(2-methylsulfonylethyl)pentanamide
CID 52172748

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylpentanamide?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylpentanamide (CID 118669219) is N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylpentanamide.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylpentanamide?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylpentanamide is CCCC(C)(C)C(=O)NCC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylpentanamide?
The InChIKey is UQKUFIUAGIWQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-4-7-13(2,3)12(15)14-10-11-5-8-18(16,17)9-6-11/h11H,4-10H2,1-3H3,(H,14,15).
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylpentanamide?
N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylpentanamide has a molecular weight of 275.41 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylpentanamide is sourced from PubChem (CID 118669219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).