1-(1,1-dioxothian-4-yl)butan-1-amine

C9H19NO2S — CID 83048118

IUPAC1-(1,1-dioxothian-4-yl)butan-1-amine
SMILESCCCC(N)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H19NO2S/c1-2-3-9(10)8-4-6-13(11,12)7-5-8/h8-9H,2-7,10H2,1H3
InChIKeyHIKCYWXSIAOJIX-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.94
Rot. Bonds3

About 1-(1,1-dioxothian-4-yl)butan-1-amine

1-(1,1-dioxothian-4-yl)butan-1-amine (PubChem CID 83048118) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)butan-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)butan-1-amine
PubChem CID83048118
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name1-(1,1-dioxothian-4-yl)butan-1-amine
SMILESCCCC(N)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H19NO2S/c1-2-3-9(10)8-4-6-13(11,12)7-5-8/h8-9H,2-7,10H2,1H3
InChIKeyHIKCYWXSIAOJIX-UHFFFAOYSA-N
XLogP0.94
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)butan-1-amine?
The IUPAC name of 1-(1,1-dioxothian-4-yl)butan-1-amine (CID 83048118) is 1-(1,1-dioxothian-4-yl)butan-1-amine.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)butan-1-amine?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)butan-1-amine is CCCC(N)C1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)butan-1-amine?
The InChIKey is HIKCYWXSIAOJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-2-3-9(10)8-4-6-13(11,12)7-5-8/h8-9H,2-7,10H2,1H3.
What are the key properties of 1-(1,1-dioxothian-4-yl)butan-1-amine?
1-(1,1-dioxothian-4-yl)butan-1-amine has a molecular weight of 205.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)butan-1-amine is sourced from PubChem (CID 83048118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).