S-[2-[1-(dimethylamino)butan-2-yloxy-methoxyphosphoryl]oxyethyl] ethanethioate

C11H24NO5PS — CID 155606013

IUPACS-[2-[1-(dimethylamino)butan-2-yloxy-methoxyphosphoryl]oxyethyl] ethanethioate
SMILESCCC(CN(C)C)OP(=O)(OC)OCCSC(C)=O
InChIInChI=1S/C11H24NO5PS/c1-6-11(9-12(3)4)17-18(14,15-5)16-7-8-19-10(2)13/h11H,6-9H2,1-5H3
InChIKeyCIWWFZFLBJPZMO-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.39
Rot. Bonds10

About S-[2-[1-(dimethylamino)butan-2-yloxy-methoxyphosphoryl]oxyethyl] ethanethioate

S-[2-[1-(dimethylamino)butan-2-yloxy-methoxyphosphoryl]oxyethyl] ethanethioate (PubChem CID 155606013) has the molecular formula C11H24NO5PS and a molecular weight of 313.36 g/mol. Its IUPAC name is S-[2-[1-(dimethylamino)butan-2-yloxy-methoxyphosphoryl]oxyethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[1-(dimethylamino)butan-2-yloxy-methoxyphosphoryl]oxyethyl] ethanethioate
PubChem CID155606013
Molecular FormulaC11H24NO5PS
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC NameS-[2-[1-(dimethylamino)butan-2-yloxy-methoxyphosphoryl]oxyethyl] ethanethioate
SMILESCCC(CN(C)C)OP(=O)(OC)OCCSC(C)=O
InChIInChI=1S/C11H24NO5PS/c1-6-11(9-12(3)4)17-18(14,15-5)16-7-8-19-10(2)13/h11H,6-9H2,1-5H3
InChIKeyCIWWFZFLBJPZMO-UHFFFAOYSA-N
XLogP2.39
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[1-(dimethylamino)butan-2-yloxy-methoxyphosphoryl]oxyethyl] ethanethioate?
The IUPAC name of S-[2-[1-(dimethylamino)butan-2-yloxy-methoxyphosphoryl]oxyethyl] ethanethioate (CID 155606013) is S-[2-[1-(dimethylamino)butan-2-yloxy-methoxyphosphoryl]oxyethyl] ethanethioate.
What is the SMILES notation for S-[2-[1-(dimethylamino)butan-2-yloxy-methoxyphosphoryl]oxyethyl] ethanethioate?
The canonical SMILES for S-[2-[1-(dimethylamino)butan-2-yloxy-methoxyphosphoryl]oxyethyl] ethanethioate is CCC(CN(C)C)OP(=O)(OC)OCCSC(C)=O.
What is the InChIKey of S-[2-[1-(dimethylamino)butan-2-yloxy-methoxyphosphoryl]oxyethyl] ethanethioate?
The InChIKey is CIWWFZFLBJPZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24NO5PS/c1-6-11(9-12(3)4)17-18(14,15-5)16-7-8-19-10(2)13/h11H,6-9H2,1-5H3.
What are the key properties of S-[2-[1-(dimethylamino)butan-2-yloxy-methoxyphosphoryl]oxyethyl] ethanethioate?
S-[2-[1-(dimethylamino)butan-2-yloxy-methoxyphosphoryl]oxyethyl] ethanethioate has a molecular weight of 313.36 g/mol, XLogP of 2.39, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[1-(dimethylamino)butan-2-yloxy-methoxyphosphoryl]oxyethyl] ethanethioate is sourced from PubChem (CID 155606013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).