(4,4-dioxo-1,4-oxathian-3-yl)methanamine

C5H11NO3S — CID 171823748

IUPAC(4,4-dioxo-1,4-oxathian-3-yl)methanamine
SMILESNCC1COCCS1(=O)=O
InChIInChI=1S/C5H11NO3S/c6-3-5-4-9-1-2-10(5,7)8/h5H,1-4,6H2
InChIKeyTWBBNXBDKZCAOG-UHFFFAOYSA-N
MW165.21 g/mol
LogP-1.24
Rot. Bonds1

About (4,4-dioxo-1,4-oxathian-3-yl)methanamine

(4,4-dioxo-1,4-oxathian-3-yl)methanamine (PubChem CID 171823748) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is (4,4-dioxo-1,4-oxathian-3-yl)methanamine.

Molecular Properties

Compound Name(4,4-dioxo-1,4-oxathian-3-yl)methanamine
PubChem CID171823748
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name(4,4-dioxo-1,4-oxathian-3-yl)methanamine
SMILESNCC1COCCS1(=O)=O
InChIInChI=1S/C5H11NO3S/c6-3-5-4-9-1-2-10(5,7)8/h5H,1-4,6H2
InChIKeyTWBBNXBDKZCAOG-UHFFFAOYSA-N
XLogP-1.24
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dioxothiolan-2-yl)methanamine
CID 55289628
3-(azetidin-3-yl)-1,4-oxathiane 4,4-dioxide
CID 177117219
(4-methyl-1,1-dioxo-1,4-thiazepan-2-yl)methanamine
CID 84772482
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine
CID 5080255
[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanamine
CID 55285236
N-[(1,1-dioxothiolan-2-yl)methyl]morpholine-3-carboxamide
CID 81039320
[(3R,4R)-3-bromooxan-4-yl]methanamine
CID 124709001
2-[(2R)-1,4-dioxan-2-yl]ethanamine
CID 94920257
bicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol
CID 67167227
(3-fluorooxan-4-yl)methanamine
CID 84648187
5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one
CID 171823787
N-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N-methyloxolan-3-amine
CID 82734241

Frequently Asked Questions

What is the IUPAC name of (4,4-dioxo-1,4-oxathian-3-yl)methanamine?
The IUPAC name of (4,4-dioxo-1,4-oxathian-3-yl)methanamine (CID 171823748) is (4,4-dioxo-1,4-oxathian-3-yl)methanamine.
What is the SMILES notation for (4,4-dioxo-1,4-oxathian-3-yl)methanamine?
The canonical SMILES for (4,4-dioxo-1,4-oxathian-3-yl)methanamine is NCC1COCCS1(=O)=O.
What is the InChIKey of (4,4-dioxo-1,4-oxathian-3-yl)methanamine?
The InChIKey is TWBBNXBDKZCAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c6-3-5-4-9-1-2-10(5,7)8/h5H,1-4,6H2.
What are the key properties of (4,4-dioxo-1,4-oxathian-3-yl)methanamine?
(4,4-dioxo-1,4-oxathian-3-yl)methanamine has a molecular weight of 165.21 g/mol, XLogP of -1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dioxo-1,4-oxathian-3-yl)methanamine is sourced from PubChem (CID 171823748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).