2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one

C7H13NO3S — CID 115018608

IUPAC2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one
SMILESCC(N)C(=O)C1CCCS1(=O)=O
InChIInChI=1S/C7H13NO3S/c1-5(8)7(9)6-3-2-4-12(6,10)11/h5-6H,2-4,8H2,1H3
InChIKeyAQGAFIKNDZZGDY-UHFFFAOYSA-N
MW191.25 g/mol
LogP-0.52
Rot. Bonds2

About 2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one

2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one (PubChem CID 115018608) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one
PubChem CID115018608
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one
SMILESCC(N)C(=O)C1CCCS1(=O)=O
InChIInChI=1S/C7H13NO3S/c1-5(8)7(9)6-3-2-4-12(6,10)11/h5-6H,2-4,8H2,1H3
InChIKeyAQGAFIKNDZZGDY-UHFFFAOYSA-N
XLogP-0.52
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminopropyl)-1,1-dioxothiolane-2-carboxamide
CID 164655113
2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile
CID 104519592
N-[(2R)-2-hydroxypropyl]-1,1-dioxothiolane-2-carboxamide
CID 164654059
(1R)-1-[(2R)-1,1-dioxothiolan-2-yl]-2-methylpropan-1-amine
CID 70671980
N-(2-aminoethyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 113421782
N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 113422081
N-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide
CID 104521937
N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104555649
N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide
CID 114178123
N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104522465
N-(4-aminophenyl)-N-ethyl-1,1-dioxothiane-2-carboxamide
CID 104517341
ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate
CID 104520869

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one?
The IUPAC name of 2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one (CID 115018608) is 2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one.
What is the SMILES notation for 2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one?
The canonical SMILES for 2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one is CC(N)C(=O)C1CCCS1(=O)=O.
What is the InChIKey of 2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one?
The InChIKey is AQGAFIKNDZZGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-5(8)7(9)6-3-2-4-12(6,10)11/h5-6H,2-4,8H2,1H3.
What are the key properties of 2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one?
2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one has a molecular weight of 191.25 g/mol, XLogP of -0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one is sourced from PubChem (CID 115018608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).