2-(cyclohexylcarbamoylsulfanyl)ethoxy-hydroxy-oxophosphanium

C9H17NO4PS+ — CID 130335476

IUPAC2-(cyclohexylcarbamoylsulfanyl)ethoxy-hydroxy-oxophosphanium
SMILESO=C(NC1CCCCC1)SCCO[P+](=O)O
InChIInChI=1S/C9H16NO4PS/c11-9(16-7-6-14-15(12)13)10-8-4-2-1-3-5-8/h8H,1-7H2,(H-,10,11,12,13)/p+1
InChIKeyDXUAPWZMZKURMR-UHFFFAOYSA-O
MW266.28 g/mol
LogP2.43
Rot. Bonds5

About 2-(cyclohexylcarbamoylsulfanyl)ethoxy-hydroxy-oxophosphanium

2-(cyclohexylcarbamoylsulfanyl)ethoxy-hydroxy-oxophosphanium (PubChem CID 130335476) has the molecular formula C9H17NO4PS+ and a molecular weight of 266.28 g/mol. Its IUPAC name is 2-(cyclohexylcarbamoylsulfanyl)ethoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name2-(cyclohexylcarbamoylsulfanyl)ethoxy-hydroxy-oxophosphanium
PubChem CID130335476
Molecular FormulaC9H17NO4PS+
Molecular Weight266.28 g/mol
Exact Mass266.06
IUPAC Name2-(cyclohexylcarbamoylsulfanyl)ethoxy-hydroxy-oxophosphanium
SMILESO=C(NC1CCCCC1)SCCO[P+](=O)O
InChIInChI=1S/C9H16NO4PS/c11-9(16-7-6-14-15(12)13)10-8-4-2-1-3-5-8/h8H,1-7H2,(H-,10,11,12,13)/p+1
InChIKeyDXUAPWZMZKURMR-UHFFFAOYSA-O
XLogP2.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

S-[2-[2-[2-(cyclohexylcarbamoylsulfanyl)ethoxy]ethoxy]ethyl] N-cyclohexylcarbamothioate
CID 132564012
2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate
CID 121315186
S-methyl N-cyclohexylcarbamothioate
CID 3710575
1-cyclobutyl-3-cyclohexylurea
CID 17217147
1-cyclododecyl-3-(2-methoxyethoxymethyl)urea
CID 108894366
N-cycloheptyl-N'-cyclopentylpropanediamide
CID 108942189
1-cyclododecyl-3-(cyclohexylmethyl)urea
CID 108902864
1-cyclohexyl-3-(3-ethylpentan-3-yl)urea
CID 115660907
methyl N-cyclohexadecylcarbamate
CID 131977131
2-aminoethyl N-cyclohexylcarbamate;molecular hydrogen
CID 159671742
2-bromoethyl N-cyclohexylcarbamate
CID 112683003
N-cycloheptyl-3-methoxypropanamide
CID 110839127

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylcarbamoylsulfanyl)ethoxy-hydroxy-oxophosphanium?
The IUPAC name of 2-(cyclohexylcarbamoylsulfanyl)ethoxy-hydroxy-oxophosphanium (CID 130335476) is 2-(cyclohexylcarbamoylsulfanyl)ethoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 2-(cyclohexylcarbamoylsulfanyl)ethoxy-hydroxy-oxophosphanium?
The canonical SMILES for 2-(cyclohexylcarbamoylsulfanyl)ethoxy-hydroxy-oxophosphanium is O=C(NC1CCCCC1)SCCO[P+](=O)O.
What is the InChIKey of 2-(cyclohexylcarbamoylsulfanyl)ethoxy-hydroxy-oxophosphanium?
The InChIKey is DXUAPWZMZKURMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16NO4PS/c11-9(16-7-6-14-15(12)13)10-8-4-2-1-3-5-8/h8H,1-7H2,(H-,10,11,12,13)/p+1.
What are the key properties of 2-(cyclohexylcarbamoylsulfanyl)ethoxy-hydroxy-oxophosphanium?
2-(cyclohexylcarbamoylsulfanyl)ethoxy-hydroxy-oxophosphanium has a molecular weight of 266.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylcarbamoylsulfanyl)ethoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 130335476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).