oxalic acid;1-thiophen-2-ylpropan-1-amine

C9H13NO4S — CID 22365153

IUPACoxalic acid;1-thiophen-2-ylpropan-1-amine
SMILESCCC(N)c1cccs1.O=C(O)C(=O)O
InChIInChI=1S/C7H11NS.C2H2O4/c1-2-6(8)7-4-3-5-9-7;3-1(4)2(5)6/h3-6H,2,8H2,1H3;(H,3,4)(H,5,6)
InChIKeyIZZMQALBHUQSIZ-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.31
Rot. Bonds2

About oxalic acid;1-thiophen-2-ylpropan-1-amine

oxalic acid;1-thiophen-2-ylpropan-1-amine (PubChem CID 22365153) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is oxalic acid;1-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Nameoxalic acid;1-thiophen-2-ylpropan-1-amine
PubChem CID22365153
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Nameoxalic acid;1-thiophen-2-ylpropan-1-amine
SMILESCCC(N)c1cccs1.O=C(O)C(=O)O
InChIInChI=1S/C7H11NS.C2H2O4/c1-2-6(8)7-4-3-5-9-7;3-1(4)2(5)6/h3-6H,2,8H2,1H3;(H,3,4)(H,5,6)
InChIKeyIZZMQALBHUQSIZ-UHFFFAOYSA-N
XLogP1.31
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-thiophen-2-ylpropan-1-amine?
The IUPAC name of oxalic acid;1-thiophen-2-ylpropan-1-amine (CID 22365153) is oxalic acid;1-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for oxalic acid;1-thiophen-2-ylpropan-1-amine?
The canonical SMILES for oxalic acid;1-thiophen-2-ylpropan-1-amine is CCC(N)c1cccs1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-thiophen-2-ylpropan-1-amine?
The InChIKey is IZZMQALBHUQSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS.C2H2O4/c1-2-6(8)7-4-3-5-9-7;3-1(4)2(5)6/h3-6H,2,8H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-thiophen-2-ylpropan-1-amine?
oxalic acid;1-thiophen-2-ylpropan-1-amine has a molecular weight of 231.27 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 22365153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).