[2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium

C17H21NO4PS+ — CID 173236069

IUPAC[2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium
SMILESCC(C)CC(O)(C[PH+]=O)C(=O)OCSc1ccc2ccccc2n1
InChIInChI=1S/C17H20NO4PS/c1-12(2)9-17(20,10-23-21)16(19)22-11-24-15-8-7-13-5-3-4-6-14(13)18-15/h3-8,12,20H,9-11H2,1-2H3/p+1
InChIKeyINIAXNYABZMBNW-UHFFFAOYSA-O
MW366.40 g/mol
LogP3.63
Rot. Bonds8

About [2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium

[2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium (PubChem CID 173236069) has the molecular formula C17H21NO4PS+ and a molecular weight of 366.40 g/mol. Its IUPAC name is [2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium.

Molecular Properties

Compound Name[2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium
PubChem CID173236069
Molecular FormulaC17H21NO4PS+
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name[2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium
SMILESCC(C)CC(O)(C[PH+]=O)C(=O)OCSc1ccc2ccccc2n1
InChIInChI=1S/C17H20NO4PS/c1-12(2)9-17(20,10-23-21)16(19)22-11-24-15-8-7-13-5-3-4-6-14(13)18-15/h3-8,12,20H,9-11H2,1-2H3/p+1
InChIKeyINIAXNYABZMBNW-UHFFFAOYSA-O
XLogP3.63
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium
CID 159200601
(2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium
CID 140971613
ethyl 2-quinolin-2-ylsulfanylpropanoate
CID 46302535
2-quinolin-2-ylsulfanylacetamide
CID 2056006
methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate
CID 7306493
N-[(2R)-butan-2-yl]-2-quinolin-2-ylsulfanylacetamide
CID 7754818
N-propan-2-yl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]benzamide
CID 55597378
(2R)-2-quinolin-2-ylsulfanylpropanoic acid
CID 950909
3-quinolin-2-ylsulfanylpropanoic acid
CID 661670
tert-butyl 2-quinolin-2-ylpropanoate
CID 116645148
benzyl 2-quinolin-2-ylsulfanylacetate
CID 27240915
2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid
CID 140982350

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium?
The IUPAC name of [2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium (CID 173236069) is [2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium.
What is the SMILES notation for [2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium?
The canonical SMILES for [2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium is CC(C)CC(O)(C[PH+]=O)C(=O)OCSc1ccc2ccccc2n1.
What is the InChIKey of [2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium?
The InChIKey is INIAXNYABZMBNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20NO4PS/c1-12(2)9-17(20,10-23-21)16(19)22-11-24-15-8-7-13-5-3-4-6-14(13)18-15/h3-8,12,20H,9-11H2,1-2H3/p+1.
What are the key properties of [2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium?
[2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium has a molecular weight of 366.40 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium is sourced from PubChem (CID 173236069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).