N-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide

C11H21NO3S — CID 110848491

IUPACN-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide
SMILESCCC(C)NC(=O)CC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H21NO3S/c1-3-9(2)12-11(13)7-10-5-4-6-16(14,15)8-10/h9-10H,3-8H2,1-2H3,(H,12,13)
InChIKeyPKYCFLGVXBWAMF-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.12
Rot. Bonds4

About N-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide

N-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide (PubChem CID 110848491) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is N-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide
PubChem CID110848491
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC NameN-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide
SMILESCCC(C)NC(=O)CC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H21NO3S/c1-3-9(2)12-11(13)7-10-5-4-6-16(14,15)8-10/h9-10H,3-8H2,1-2H3,(H,12,13)
InChIKeyPKYCFLGVXBWAMF-UHFFFAOYSA-N
XLogP1.12
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-(1,1-dioxothian-4-yl)acetamide
CID 110848488
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196
2-(1,1-dioxothiolan-3-yl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103920095
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 43649111
N-butan-2-yl-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520375
N-[(1,1-dioxothian-3-yl)methyl]propanamide
CID 138722362
N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]acetamide
CID 81040634
2-(1,1-dioxothiolan-3-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
CID 79252269
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]acetamide
CID 100842514
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 21179604
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-butan-2-ylacetamide
CID 79608095
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43649140

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide?
The IUPAC name of N-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide (CID 110848491) is N-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide.
What is the SMILES notation for N-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide?
The canonical SMILES for N-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide is CCC(C)NC(=O)CC1CCCS(=O)(=O)C1.
What is the InChIKey of N-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide?
The InChIKey is PKYCFLGVXBWAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-3-9(2)12-11(13)7-10-5-4-6-16(14,15)8-10/h9-10H,3-8H2,1-2H3,(H,12,13).
What are the key properties of N-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide?
N-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide has a molecular weight of 247.36 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide is sourced from PubChem (CID 110848491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).