methyl-pentoxy-[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane

C14H31NO2PS+ — CID 11862384

IUPACmethyl-pentoxy-[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane
SMILESCCCCCO[P@](C)(=S)O[C@H](C)C[NH+]1CCCCC1
InChIInChI=1S/C14H30NO2PS/c1-4-5-9-12-16-18(3,19)17-14(2)13-15-10-7-6-8-11-15/h14H,4-13H2,1-3H3/p+1/t14-,18+/m1/s1
InChIKeyIDZZVFSJNBGVHH-KDOFPFPSSA-O
MW308.45 g/mol
LogP2.61
Rot. Bonds9

About methyl-pentoxy-[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane

methyl-pentoxy-[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane (PubChem CID 11862384) has the molecular formula C14H31NO2PS+ and a molecular weight of 308.45 g/mol. Its IUPAC name is methyl-pentoxy-[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namemethyl-pentoxy-[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane
PubChem CID11862384
Molecular FormulaC14H31NO2PS+
Molecular Weight308.45 g/mol
Exact Mass308.18
IUPAC Namemethyl-pentoxy-[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane
SMILESCCCCCO[P@](C)(=S)O[C@H](C)C[NH+]1CCCCC1
InChIInChI=1S/C14H30NO2PS/c1-4-5-9-12-16-18(3,19)17-14(2)13-15-10-7-6-8-11-15/h14H,4-13H2,1-3H3/p+1/t14-,18+/m1/s1
InChIKeyIDZZVFSJNBGVHH-KDOFPFPSSA-O
XLogP2.61
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl-pentoxy-[(2R)-1-piperidin-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane
CID 11862385
1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride
CID 44660280
N-methyl-N-[methyl(pentoxy)phosphinothioyl]methanamine
CID 102312725
hexoxy-propan-2-yloxy-sulfanyl-sulfanylidene-λ5-phosphane
CID 151700635
azane;tripentoxy(sulfanylidene)-λ5-phosphane
CID 88758051
(dihexadecoxyphosphinothioyldisulfanyl)-dihexadecoxy-sulfanylidene-λ5-phosphane
CID 12599758
benzhydryloxy-butoxy-methyl-sulfanylidene-λ5-phosphane
CID 71388341
di(nonoxy)-sulfanyl-sulfanylidene-λ5-phosphane
CID 3816158
cyclohexyloxy-nonoxy-sulfanyl-sulfanylidene-λ5-phosphane
CID 174457539
dimethoxy-pentoxy-sulfanylidene-λ5-phosphane
CID 54147848
dodecoxy-bis(sulfanyl)-sulfanylidene-λ5-phosphane
CID 21217451
octadecoxy-bis(sulfanyl)-sulfanylidene-λ5-phosphane
CID 21217594

Frequently Asked Questions

What is the IUPAC name of methyl-pentoxy-[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane?
The IUPAC name of methyl-pentoxy-[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane (CID 11862384) is methyl-pentoxy-[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for methyl-pentoxy-[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for methyl-pentoxy-[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane is CCCCCO[P@](C)(=S)O[C@H](C)C[NH+]1CCCCC1.
What is the InChIKey of methyl-pentoxy-[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane?
The InChIKey is IDZZVFSJNBGVHH-KDOFPFPSSA-O. The full InChI is InChI=1S/C14H30NO2PS/c1-4-5-9-12-16-18(3,19)17-14(2)13-15-10-7-6-8-11-15/h14H,4-13H2,1-3H3/p+1/t14-,18+/m1/s1.
What are the key properties of methyl-pentoxy-[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane?
methyl-pentoxy-[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane has a molecular weight of 308.45 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-pentoxy-[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 11862384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).