2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid

C10H15NO4S2 — CID 54002179

IUPAC2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid
SMILESCCc1ccc(S(=O)ON(C)C(C)C(=O)O)s1
InChIInChI=1S/C10H15NO4S2/c1-4-8-5-6-9(16-8)17(14)15-11(3)7(2)10(12)13/h5-7H,4H2,1-3H3,(H,12,13)
InChIKeyKMJANYMEAYMQTN-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.67
Rot. Bonds6

About 2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid

2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid (PubChem CID 54002179) has the molecular formula C10H15NO4S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid
PubChem CID54002179
Molecular FormulaC10H15NO4S2
Molecular Weight277.37 g/mol
Exact Mass277.04
IUPAC Name2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid
SMILESCCc1ccc(S(=O)ON(C)C(C)C(=O)O)s1
InChIInChI=1S/C10H15NO4S2/c1-4-8-5-6-9(16-8)17(14)15-11(3)7(2)10(12)13/h5-7H,4H2,1-3H3,(H,12,13)
InChIKeyKMJANYMEAYMQTN-UHFFFAOYSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid?
The IUPAC name of 2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid (CID 54002179) is 2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid.
What is the SMILES notation for 2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid?
The canonical SMILES for 2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid is CCc1ccc(S(=O)ON(C)C(C)C(=O)O)s1.
What is the InChIKey of 2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid?
The InChIKey is KMJANYMEAYMQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S2/c1-4-8-5-6-9(16-8)17(14)15-11(3)7(2)10(12)13/h5-7H,4H2,1-3H3,(H,12,13).
What are the key properties of 2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid?
2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid has a molecular weight of 277.37 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid is sourced from PubChem (CID 54002179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).