(1,1-dioxothietan-2-yl)methanamine

C4H9NO2S — CID 75525736

IUPAC(1,1-dioxothietan-2-yl)methanamine
SMILESNCC1CCS1(=O)=O
InChIInChI=1S/C4H9NO2S/c5-3-4-1-2-8(4,6)7/h4H,1-3,5H2
InChIKeyDJBKJFOIJLHGKE-UHFFFAOYSA-N
MW135.19 g/mol
LogP-0.87
Rot. Bonds1

About (1,1-dioxothietan-2-yl)methanamine

(1,1-dioxothietan-2-yl)methanamine (PubChem CID 75525736) has the molecular formula C4H9NO2S and a molecular weight of 135.19 g/mol. Its IUPAC name is (1,1-dioxothietan-2-yl)methanamine.

Molecular Properties

Compound Name(1,1-dioxothietan-2-yl)methanamine
PubChem CID75525736
Molecular FormulaC4H9NO2S
Molecular Weight135.19 g/mol
Exact Mass135.04
IUPAC Name(1,1-dioxothietan-2-yl)methanamine
SMILESNCC1CCS1(=O)=O
InChIInChI=1S/C4H9NO2S/c5-3-4-1-2-8(4,6)7/h4H,1-3,5H2
InChIKeyDJBKJFOIJLHGKE-UHFFFAOYSA-N
XLogP-0.87
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothietan-2-yl)methanamine?
The IUPAC name of (1,1-dioxothietan-2-yl)methanamine (CID 75525736) is (1,1-dioxothietan-2-yl)methanamine.
What is the SMILES notation for (1,1-dioxothietan-2-yl)methanamine?
The canonical SMILES for (1,1-dioxothietan-2-yl)methanamine is NCC1CCS1(=O)=O.
What is the InChIKey of (1,1-dioxothietan-2-yl)methanamine?
The InChIKey is DJBKJFOIJLHGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S/c5-3-4-1-2-8(4,6)7/h4H,1-3,5H2.
What are the key properties of (1,1-dioxothietan-2-yl)methanamine?
(1,1-dioxothietan-2-yl)methanamine has a molecular weight of 135.19 g/mol, XLogP of -0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothietan-2-yl)methanamine is sourced from PubChem (CID 75525736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).