[3-(ethylamino)-1-methylsulfanyl-3-oxoprop-1-en-2-yl] dihydrogen phosphate

C6H12NO5PS — CID 88833785

IUPAC[3-(ethylamino)-1-methylsulfanyl-3-oxoprop-1-en-2-yl] dihydrogen phosphate
SMILESCCNC(=O)C(=CSC)OP(=O)(O)O
InChIInChI=1S/C6H12NO5PS/c1-3-7-6(8)5(4-14-2)12-13(9,10)11/h4H,3H2,1-2H3,(H,7,8)(H2,9,10,11)
InChIKeyJWFLZYZUPBCRHY-UHFFFAOYSA-N
MW241.20 g/mol
LogP0.44
Rot. Bonds5

About [3-(ethylamino)-1-methylsulfanyl-3-oxoprop-1-en-2-yl] dihydrogen phosphate

[3-(ethylamino)-1-methylsulfanyl-3-oxoprop-1-en-2-yl] dihydrogen phosphate (PubChem CID 88833785) has the molecular formula C6H12NO5PS and a molecular weight of 241.20 g/mol. Its IUPAC name is [3-(ethylamino)-1-methylsulfanyl-3-oxoprop-1-en-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-(ethylamino)-1-methylsulfanyl-3-oxoprop-1-en-2-yl] dihydrogen phosphate
PubChem CID88833785
Molecular FormulaC6H12NO5PS
Molecular Weight241.20 g/mol
Exact Mass241.02
IUPAC Name[3-(ethylamino)-1-methylsulfanyl-3-oxoprop-1-en-2-yl] dihydrogen phosphate
SMILESCCNC(=O)C(=CSC)OP(=O)(O)O
InChIInChI=1S/C6H12NO5PS/c1-3-7-6(8)5(4-14-2)12-13(9,10)11/h4H,3H2,1-2H3,(H,7,8)(H2,9,10,11)
InChIKeyJWFLZYZUPBCRHY-UHFFFAOYSA-N
XLogP0.44
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(ethylamino)-1-methylsulfanyl-3-oxoprop-1-en-2-yl] dihydrogen phosphate?
The IUPAC name of [3-(ethylamino)-1-methylsulfanyl-3-oxoprop-1-en-2-yl] dihydrogen phosphate (CID 88833785) is [3-(ethylamino)-1-methylsulfanyl-3-oxoprop-1-en-2-yl] dihydrogen phosphate.
What is the SMILES notation for [3-(ethylamino)-1-methylsulfanyl-3-oxoprop-1-en-2-yl] dihydrogen phosphate?
The canonical SMILES for [3-(ethylamino)-1-methylsulfanyl-3-oxoprop-1-en-2-yl] dihydrogen phosphate is CCNC(=O)C(=CSC)OP(=O)(O)O.
What is the InChIKey of [3-(ethylamino)-1-methylsulfanyl-3-oxoprop-1-en-2-yl] dihydrogen phosphate?
The InChIKey is JWFLZYZUPBCRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO5PS/c1-3-7-6(8)5(4-14-2)12-13(9,10)11/h4H,3H2,1-2H3,(H,7,8)(H2,9,10,11).
What are the key properties of [3-(ethylamino)-1-methylsulfanyl-3-oxoprop-1-en-2-yl] dihydrogen phosphate?
[3-(ethylamino)-1-methylsulfanyl-3-oxoprop-1-en-2-yl] dihydrogen phosphate has a molecular weight of 241.20 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylamino)-1-methylsulfanyl-3-oxoprop-1-en-2-yl] dihydrogen phosphate is sourced from PubChem (CID 88833785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).