(S)-diethoxyphosphoryl-(5-ethylthiophen-2-yl)methanamine

C11H20NO3PS — CID 171191914

IUPAC(S)-diethoxyphosphoryl-(5-ethylthiophen-2-yl)methanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1ccc(CC)s1
InChIInChI=1S/C11H20NO3PS/c1-4-9-7-8-10(17-9)11(12)16(13,14-5-2)15-6-3/h7-8,11H,4-6,12H2,1-3H3/t11-/m0/s1
InChIKeyWGRDSPGUXFXDTH-NSHDSACASA-N
MW277.33 g/mol
LogP3.53
Rot. Bonds7

About (S)-diethoxyphosphoryl-(5-ethylthiophen-2-yl)methanamine

(S)-diethoxyphosphoryl-(5-ethylthiophen-2-yl)methanamine (PubChem CID 171191914) has the molecular formula C11H20NO3PS and a molecular weight of 277.33 g/mol. Its IUPAC name is (S)-diethoxyphosphoryl-(5-ethylthiophen-2-yl)methanamine.

Molecular Properties

Compound Name(S)-diethoxyphosphoryl-(5-ethylthiophen-2-yl)methanamine
PubChem CID171191914
Molecular FormulaC11H20NO3PS
Molecular Weight277.33 g/mol
Exact Mass277.09
IUPAC Name(S)-diethoxyphosphoryl-(5-ethylthiophen-2-yl)methanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1ccc(CC)s1
InChIInChI=1S/C11H20NO3PS/c1-4-9-7-8-10(17-9)11(12)16(13,14-5-2)15-6-3/h7-8,11H,4-6,12H2,1-3H3/t11-/m0/s1
InChIKeyWGRDSPGUXFXDTH-NSHDSACASA-N
XLogP3.53
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-diethoxyphosphoryl-(5-ethylthiophen-2-yl)methanamine?
The IUPAC name of (S)-diethoxyphosphoryl-(5-ethylthiophen-2-yl)methanamine (CID 171191914) is (S)-diethoxyphosphoryl-(5-ethylthiophen-2-yl)methanamine.
What is the SMILES notation for (S)-diethoxyphosphoryl-(5-ethylthiophen-2-yl)methanamine?
The canonical SMILES for (S)-diethoxyphosphoryl-(5-ethylthiophen-2-yl)methanamine is CCOP(=O)(OCC)[C@H](N)c1ccc(CC)s1.
What is the InChIKey of (S)-diethoxyphosphoryl-(5-ethylthiophen-2-yl)methanamine?
The InChIKey is WGRDSPGUXFXDTH-NSHDSACASA-N. The full InChI is InChI=1S/C11H20NO3PS/c1-4-9-7-8-10(17-9)11(12)16(13,14-5-2)15-6-3/h7-8,11H,4-6,12H2,1-3H3/t11-/m0/s1.
What are the key properties of (S)-diethoxyphosphoryl-(5-ethylthiophen-2-yl)methanamine?
(S)-diethoxyphosphoryl-(5-ethylthiophen-2-yl)methanamine has a molecular weight of 277.33 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-diethoxyphosphoryl-(5-ethylthiophen-2-yl)methanamine is sourced from PubChem (CID 171191914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).