ethyl 2-[bis(methylsulfanyl)phosphorylmethylamino]acetate

C7H16NO3PS2 — CID 54066943

IUPACethyl 2-[bis(methylsulfanyl)phosphorylmethylamino]acetate
SMILESCCOC(=O)CNCP(=O)(SC)SC
InChIInChI=1S/C7H16NO3PS2/c1-4-11-7(9)5-8-6-12(10,13-2)14-3/h8H,4-6H2,1-3H3
InChIKeyMDQSBYHSQICDKP-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.02
Rot. Bonds7

About ethyl 2-[bis(methylsulfanyl)phosphorylmethylamino]acetate

ethyl 2-[bis(methylsulfanyl)phosphorylmethylamino]acetate (PubChem CID 54066943) has the molecular formula C7H16NO3PS2 and a molecular weight of 257.32 g/mol. Its IUPAC name is ethyl 2-[bis(methylsulfanyl)phosphorylmethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[bis(methylsulfanyl)phosphorylmethylamino]acetate
PubChem CID54066943
Molecular FormulaC7H16NO3PS2
Molecular Weight257.32 g/mol
Exact Mass257.03
IUPAC Nameethyl 2-[bis(methylsulfanyl)phosphorylmethylamino]acetate
SMILESCCOC(=O)CNCP(=O)(SC)SC
InChIInChI=1S/C7H16NO3PS2/c1-4-11-7(9)5-8-6-12(10,13-2)14-3/h8H,4-6H2,1-3H3
InChIKeyMDQSBYHSQICDKP-UHFFFAOYSA-N
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis(methylsulfanyl)phosphorylmethylamino]acetate?
The IUPAC name of ethyl 2-[bis(methylsulfanyl)phosphorylmethylamino]acetate (CID 54066943) is ethyl 2-[bis(methylsulfanyl)phosphorylmethylamino]acetate.
What is the SMILES notation for ethyl 2-[bis(methylsulfanyl)phosphorylmethylamino]acetate?
The canonical SMILES for ethyl 2-[bis(methylsulfanyl)phosphorylmethylamino]acetate is CCOC(=O)CNCP(=O)(SC)SC.
What is the InChIKey of ethyl 2-[bis(methylsulfanyl)phosphorylmethylamino]acetate?
The InChIKey is MDQSBYHSQICDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO3PS2/c1-4-11-7(9)5-8-6-12(10,13-2)14-3/h8H,4-6H2,1-3H3.
What are the key properties of ethyl 2-[bis(methylsulfanyl)phosphorylmethylamino]acetate?
ethyl 2-[bis(methylsulfanyl)phosphorylmethylamino]acetate has a molecular weight of 257.32 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis(methylsulfanyl)phosphorylmethylamino]acetate is sourced from PubChem (CID 54066943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).