N-[(1,1-dioxothian-4-yl)methyl]-3,3-dimethylbutanamide

C12H23NO3S — CID 130266284

IUPACN-[(1,1-dioxothian-4-yl)methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H23NO3S/c1-12(2,3)8-11(14)13-9-10-4-6-17(15,16)7-5-10/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyITWJWJUNRUBKEA-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.36
Rot. Bonds3

About N-[(1,1-dioxothian-4-yl)methyl]-3,3-dimethylbutanamide

N-[(1,1-dioxothian-4-yl)methyl]-3,3-dimethylbutanamide (PubChem CID 130266284) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-3,3-dimethylbutanamide
PubChem CID130266284
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H23NO3S/c1-12(2,3)8-11(14)13-9-10-4-6-17(15,16)7-5-10/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyITWJWJUNRUBKEA-UHFFFAOYSA-N
XLogP1.36
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.36
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
3,3-dimethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide
CID 56782889
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-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)pivalamide
CID 47157030
N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)isobutyramide
CID 49724748
N-(2-methylpropyl)-4-methylsulfonylbutanamide
CID 57487277
3-methyl-N-(2-methylsulfonylethyl)butanamide
CID 57733909
3,3-dimethyl-N-(2-methylsulfonylethyl)-2-propan-2-ylbutanamide
CID 58124147
N-(3-cyclopropylsulfonylpropyl)-3,3-dimethyl-2-propan-2-ylbutanamide
CID 58124181

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-3,3-dimethylbutanamide (CID 130266284) is N-[(1,1-dioxothian-4-yl)methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NCC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-3,3-dimethylbutanamide?
The InChIKey is ITWJWJUNRUBKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-12(2,3)8-11(14)13-9-10-4-6-17(15,16)7-5-10/h10H,4-9H2,1-3H3,(H,13,14).
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-3,3-dimethylbutanamide?
N-[(1,1-dioxothian-4-yl)methyl]-3,3-dimethylbutanamide has a molecular weight of 261.39 g/mol, XLogP of 1.36, 3 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]-3,3-dimethylbutanamide is sourced from PubChem (CID 130266284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).