[2-naphthalen-1-yl-2-(octanethioylamino)ethyl] dihydrogen phosphate

C20H28NO4PS — CID 18339860

IUPAC[2-naphthalen-1-yl-2-(octanethioylamino)ethyl] dihydrogen phosphate
SMILESCCCCCCCC(=S)NC(COP(=O)(O)O)c1cccc2ccccc12
InChIInChI=1S/C20H28NO4PS/c1-2-3-4-5-6-14-20(27)21-19(15-25-26(22,23)24)18-13-9-11-16-10-7-8-12-17(16)18/h7-13,19H,2-6,14-15H2,1H3,(H,21,27)(H2,22,23,24)
InChIKeyCPPPLSHZWOHOAA-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.27
Rot. Bonds11

About [2-naphthalen-1-yl-2-(octanethioylamino)ethyl] dihydrogen phosphate

[2-naphthalen-1-yl-2-(octanethioylamino)ethyl] dihydrogen phosphate (PubChem CID 18339860) has the molecular formula C20H28NO4PS and a molecular weight of 409.49 g/mol. Its IUPAC name is [2-naphthalen-1-yl-2-(octanethioylamino)ethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-naphthalen-1-yl-2-(octanethioylamino)ethyl] dihydrogen phosphate
PubChem CID18339860
Molecular FormulaC20H28NO4PS
Molecular Weight409.49 g/mol
Exact Mass409.15
IUPAC Name[2-naphthalen-1-yl-2-(octanethioylamino)ethyl] dihydrogen phosphate
SMILESCCCCCCCC(=S)NC(COP(=O)(O)O)c1cccc2ccccc12
InChIInChI=1S/C20H28NO4PS/c1-2-3-4-5-6-14-20(27)21-19(15-25-26(22,23)24)18-13-9-11-16-10-7-8-12-17(16)18/h7-13,19H,2-6,14-15H2,1H3,(H,21,27)(H2,22,23,24)
InChIKeyCPPPLSHZWOHOAA-UHFFFAOYSA-N
XLogP5.27
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-naphthalen-1-yl-2-(octanethioylamino)ethyl] dihydrogen phosphate?
The IUPAC name of [2-naphthalen-1-yl-2-(octanethioylamino)ethyl] dihydrogen phosphate (CID 18339860) is [2-naphthalen-1-yl-2-(octanethioylamino)ethyl] dihydrogen phosphate.
What is the SMILES notation for [2-naphthalen-1-yl-2-(octanethioylamino)ethyl] dihydrogen phosphate?
The canonical SMILES for [2-naphthalen-1-yl-2-(octanethioylamino)ethyl] dihydrogen phosphate is CCCCCCCC(=S)NC(COP(=O)(O)O)c1cccc2ccccc12.
What is the InChIKey of [2-naphthalen-1-yl-2-(octanethioylamino)ethyl] dihydrogen phosphate?
The InChIKey is CPPPLSHZWOHOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO4PS/c1-2-3-4-5-6-14-20(27)21-19(15-25-26(22,23)24)18-13-9-11-16-10-7-8-12-17(16)18/h7-13,19H,2-6,14-15H2,1H3,(H,21,27)(H2,22,23,24).
What are the key properties of [2-naphthalen-1-yl-2-(octanethioylamino)ethyl] dihydrogen phosphate?
[2-naphthalen-1-yl-2-(octanethioylamino)ethyl] dihydrogen phosphate has a molecular weight of 409.49 g/mol, XLogP of 5.27, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-naphthalen-1-yl-2-(octanethioylamino)ethyl] dihydrogen phosphate is sourced from PubChem (CID 18339860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).