3-amino-N-(1,1-dioxothian-4-yl)butanamide

C9H18N2O3S — CID 60837029

IUPAC3-amino-N-(1,1-dioxothian-4-yl)butanamide
SMILESCC(N)CC(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18N2O3S/c1-7(10)6-9(12)11-8-2-4-15(13,14)5-3-8/h7-8H,2-6,10H2,1H3,(H,11,12)
InChIKeyHMBDXFZHIRTUOK-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.58
Rot. Bonds3

About 3-amino-N-(1,1-dioxothian-4-yl)butanamide

3-amino-N-(1,1-dioxothian-4-yl)butanamide (PubChem CID 60837029) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxothian-4-yl)butanamide.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxothian-4-yl)butanamide
PubChem CID60837029
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name3-amino-N-(1,1-dioxothian-4-yl)butanamide
SMILESCC(N)CC(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18N2O3S/c1-7(10)6-9(12)11-8-2-4-15(13,14)5-3-8/h7-8H,2-6,10H2,1H3,(H,11,12)
InChIKeyHMBDXFZHIRTUOK-UHFFFAOYSA-N
XLogP-0.58
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,1-dioxothian-4-yl)butanamide?
The IUPAC name of 3-amino-N-(1,1-dioxothian-4-yl)butanamide (CID 60837029) is 3-amino-N-(1,1-dioxothian-4-yl)butanamide.
What is the SMILES notation for 3-amino-N-(1,1-dioxothian-4-yl)butanamide?
The canonical SMILES for 3-amino-N-(1,1-dioxothian-4-yl)butanamide is CC(N)CC(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 3-amino-N-(1,1-dioxothian-4-yl)butanamide?
The InChIKey is HMBDXFZHIRTUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-7(10)6-9(12)11-8-2-4-15(13,14)5-3-8/h7-8H,2-6,10H2,1H3,(H,11,12).
What are the key properties of 3-amino-N-(1,1-dioxothian-4-yl)butanamide?
3-amino-N-(1,1-dioxothian-4-yl)butanamide has a molecular weight of 234.32 g/mol, XLogP of -0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,1-dioxothian-4-yl)butanamide is sourced from PubChem (CID 60837029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).