methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate

C14H29NO4PS- — CID 162711103

IUPACmethyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate
SMILESCSC(C)(C)CCC(=O)NCCCCCCOP(C)(=O)[O-]
InChIInChI=1S/C14H30NO4PS/c1-14(2,21-4)10-9-13(16)15-11-7-5-6-8-12-19-20(3,17)18/h5-12H2,1-4H3,(H,15,16)(H,17,18)/p-1
InChIKeyCZTCMBFGCJYJQP-UHFFFAOYSA-M
MW338.43 g/mol
LogP2.78
Rot. Bonds12

About methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate

methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate (PubChem CID 162711103) has the molecular formula C14H29NO4PS- and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate.

Molecular Properties

Compound Namemethyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate
PubChem CID162711103
Molecular FormulaC14H29NO4PS-
Molecular Weight338.43 g/mol
Exact Mass338.16
IUPAC Namemethyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate
SMILESCSC(C)(C)CCC(=O)NCCCCCCOP(C)(=O)[O-]
InChIInChI=1S/C14H30NO4PS/c1-14(2,21-4)10-9-13(16)15-11-7-5-6-8-12-19-20(3,17)18/h5-12H2,1-4H3,(H,15,16)(H,17,18)/p-1
InChIKeyCZTCMBFGCJYJQP-UHFFFAOYSA-M
XLogP2.78
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate?
The IUPAC name of methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate (CID 162711103) is methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate.
What is the SMILES notation for methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate?
The canonical SMILES for methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate is CSC(C)(C)CCC(=O)NCCCCCCOP(C)(=O)[O-].
What is the InChIKey of methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate?
The InChIKey is CZTCMBFGCJYJQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30NO4PS/c1-14(2,21-4)10-9-13(16)15-11-7-5-6-8-12-19-20(3,17)18/h5-12H2,1-4H3,(H,15,16)(H,17,18)/p-1.
What are the key properties of methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate?
methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate has a molecular weight of 338.43 g/mol, XLogP of 2.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate is sourced from PubChem (CID 162711103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).