methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanylcarbamoyloxy]ethanimidothioate

C11H22N3O4PS3 — CID 54041413

IUPACmethyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanylcarbamoyloxy]ethanimidothioate
SMILESCCN(SNC(=O)ON=C(C)SC)P1(=S)OCC(C)(C)CO1
InChIInChI=1S/C11H22N3O4PS3/c1-6-14(19(20)16-7-11(3,4)8-17-19)22-13-10(15)18-12-9(2)21-5/h6-8H2,1-5H3,(H,13,15)
InChIKeyLMPJQVRBQLWTII-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.59
Rot. Bonds5

About methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanylcarbamoyloxy]ethanimidothioate

methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanylcarbamoyloxy]ethanimidothioate (PubChem CID 54041413) has the molecular formula C11H22N3O4PS3 and a molecular weight of 387.49 g/mol. Its IUPAC name is methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanylcarbamoyloxy]ethanimidothioate.

Molecular Properties

Compound Namemethyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanylcarbamoyloxy]ethanimidothioate
PubChem CID54041413
Molecular FormulaC11H22N3O4PS3
Molecular Weight387.49 g/mol
Exact Mass387.05
IUPAC Namemethyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanylcarbamoyloxy]ethanimidothioate
SMILESCCN(SNC(=O)ON=C(C)SC)P1(=S)OCC(C)(C)CO1
InChIInChI=1S/C11H22N3O4PS3/c1-6-14(19(20)16-7-11(3,4)8-17-19)22-13-10(15)18-12-9(2)21-5/h6-8H2,1-5H3,(H,13,15)
InChIKeyLMPJQVRBQLWTII-UHFFFAOYSA-N
XLogP3.59
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanylcarbamoyloxy]ethanimidothioate?
The IUPAC name of methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanylcarbamoyloxy]ethanimidothioate (CID 54041413) is methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanylcarbamoyloxy]ethanimidothioate.
What is the SMILES notation for methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanylcarbamoyloxy]ethanimidothioate?
The canonical SMILES for methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanylcarbamoyloxy]ethanimidothioate is CCN(SNC(=O)ON=C(C)SC)P1(=S)OCC(C)(C)CO1.
What is the InChIKey of methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanylcarbamoyloxy]ethanimidothioate?
The InChIKey is LMPJQVRBQLWTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N3O4PS3/c1-6-14(19(20)16-7-11(3,4)8-17-19)22-13-10(15)18-12-9(2)21-5/h6-8H2,1-5H3,(H,13,15).
What are the key properties of methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanylcarbamoyloxy]ethanimidothioate?
methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanylcarbamoyloxy]ethanimidothioate has a molecular weight of 387.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanylcarbamoyloxy]ethanimidothioate is sourced from PubChem (CID 54041413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).