6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexoxy-oxo-sulfidophosphanium

C15H26NO4PS — CID 170791902

IUPAC6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexoxy-oxo-sulfidophosphanium
SMILESO=C(NCCCCCCO[P+](=O)[S-])OC1CC/C=C\CCC1
InChIInChI=1S/C15H26NO4PS/c17-15(20-14-10-6-2-1-3-7-11-14)16-12-8-4-5-9-13-19-21(18)22/h1-2,14H,3-13H2,(H,16,17)/b2-1-
InChIKeyPBHXLPPIVHVTRY-UPHRSURJSA-N
MW347.42 g/mol
LogP4.38
Rot. Bonds9

About 6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexoxy-oxo-sulfidophosphanium

6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexoxy-oxo-sulfidophosphanium (PubChem CID 170791902) has the molecular formula C15H26NO4PS and a molecular weight of 347.42 g/mol. Its IUPAC name is 6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexoxy-oxo-sulfidophosphanium.

Molecular Properties

Compound Name6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexoxy-oxo-sulfidophosphanium
PubChem CID170791902
Molecular FormulaC15H26NO4PS
Molecular Weight347.42 g/mol
Exact Mass347.13
IUPAC Name6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexoxy-oxo-sulfidophosphanium
SMILESO=C(NCCCCCCO[P+](=O)[S-])OC1CC/C=C\CCC1
InChIInChI=1S/C15H26NO4PS/c17-15(20-14-10-6-2-1-3-7-11-14)16-12-8-4-5-9-13-19-21(18)22/h1-2,14H,3-13H2,(H,16,17)/b2-1-
InChIKeyPBHXLPPIVHVTRY-UPHRSURJSA-N
XLogP4.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 137334019
[(1S)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171318905
[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 167312923
[(1S)-cyclooct-4-en-1-yl] N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate
CID 171318907
[(4Z)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 146026023
[(4E)-cyclooct-4-en-1-yl] N-(aminomethyl)carbamate
CID 138548914
[(4E)-cyclooct-4-en-1-yl] N-(3,3-dimethylbutyl)carbamate
CID 118053668
3-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]propanoic acid
CID 169491139
[(4Z)-cyclooct-4-en-1-yl] N-[3-[2-[2-[3-(diethylamino)propoxy]ethoxy]ethoxy]propyl]carbamate
CID 172513179
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-(cyclooct-4-en-1-yloxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 126961765
cyclobutyl N-(4-methylpentyl)carbamate
CID 164797189
tetrakis([(4E)-cyclooct-4-en-1-yl] N-methylcarbamate);methanamine
CID 160957196

Frequently Asked Questions

What is the IUPAC name of 6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexoxy-oxo-sulfidophosphanium?
The IUPAC name of 6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexoxy-oxo-sulfidophosphanium (CID 170791902) is 6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexoxy-oxo-sulfidophosphanium.
What is the SMILES notation for 6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexoxy-oxo-sulfidophosphanium?
The canonical SMILES for 6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexoxy-oxo-sulfidophosphanium is O=C(NCCCCCCO[P+](=O)[S-])OC1CC/C=C\CCC1.
What is the InChIKey of 6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexoxy-oxo-sulfidophosphanium?
The InChIKey is PBHXLPPIVHVTRY-UPHRSURJSA-N. The full InChI is InChI=1S/C15H26NO4PS/c17-15(20-14-10-6-2-1-3-7-11-14)16-12-8-4-5-9-13-19-21(18)22/h1-2,14H,3-13H2,(H,16,17)/b2-1-.
What are the key properties of 6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexoxy-oxo-sulfidophosphanium?
6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexoxy-oxo-sulfidophosphanium has a molecular weight of 347.42 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]hexoxy-oxo-sulfidophosphanium is sourced from PubChem (CID 170791902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).