[1-hydroxy-1-phosphono-2-[2-(3-sulfanylpropyl)cyclopentyl]ethyl]phosphonic acid

C10H22O7P2S — CID 54487047

IUPAC[1-hydroxy-1-phosphono-2-[2-(3-sulfanylpropyl)cyclopentyl]ethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(CC1CCCC1CCCS)P(=O)(O)O
InChIInChI=1S/C10H22O7P2S/c11-10(18(12,13)14,19(15,16)17)7-9-4-1-3-8(9)5-2-6-20/h8-9,11,20H,1-7H2,(H2,12,13,14)(H2,15,16,17)
InChIKeyXTBCUKWPJIYSED-UHFFFAOYSA-N
MW348.29 g/mol
LogP1.50
Rot. Bonds7

About [1-hydroxy-1-phosphono-2-[2-(3-sulfanylpropyl)cyclopentyl]ethyl]phosphonic acid

[1-hydroxy-1-phosphono-2-[2-(3-sulfanylpropyl)cyclopentyl]ethyl]phosphonic acid (PubChem CID 54487047) has the molecular formula C10H22O7P2S and a molecular weight of 348.29 g/mol. Its IUPAC name is [1-hydroxy-1-phosphono-2-[2-(3-sulfanylpropyl)cyclopentyl]ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-1-phosphono-2-[2-(3-sulfanylpropyl)cyclopentyl]ethyl]phosphonic acid
PubChem CID54487047
Molecular FormulaC10H22O7P2S
Molecular Weight348.29 g/mol
Exact Mass348.06
IUPAC Name[1-hydroxy-1-phosphono-2-[2-(3-sulfanylpropyl)cyclopentyl]ethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(CC1CCCC1CCCS)P(=O)(O)O
InChIInChI=1S/C10H22O7P2S/c11-10(18(12,13)14,19(15,16)17)7-9-4-1-3-8(9)5-2-6-20/h8-9,11,20H,1-7H2,(H2,12,13,14)(H2,15,16,17)
InChIKeyXTBCUKWPJIYSED-UHFFFAOYSA-N
XLogP1.50
TPSA135.29 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.29
LogP ≤ 51.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-[(1R,3S)-3-fluorocyclopentyl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 135389665
3-[(3R)-oxan-3-yl]propane-1-thiol
CID 142369160
[1-hydroxy-1-phosphono-2-(thiolan-1-ium-1-yl)ethyl]phosphonic acid
CID 23729899
1-heptyl-2-pentylcyclopentane
CID 102061725
trans-(1R,2R)-1-butyl-2-propylcyclopentane
CID 14574886
1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
formic acid;1-heptyl-2-octylcyclopentane;methane
CID 158445851
6-[(1R,2R)-2-(4-carboxy-4,4-dihydroxybutyl)cyclopentyl]-4-oxohexanoic acid
CID 67586810
[1-hydroxy-2-(2-methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid
CID 22406539
disodium;dodecylcyclobutane;hydride;phosphoric acid
CID 174480309
(4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium
CID 54473860

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-phosphono-2-[2-(3-sulfanylpropyl)cyclopentyl]ethyl]phosphonic acid?
The IUPAC name of [1-hydroxy-1-phosphono-2-[2-(3-sulfanylpropyl)cyclopentyl]ethyl]phosphonic acid (CID 54487047) is [1-hydroxy-1-phosphono-2-[2-(3-sulfanylpropyl)cyclopentyl]ethyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-1-phosphono-2-[2-(3-sulfanylpropyl)cyclopentyl]ethyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-1-phosphono-2-[2-(3-sulfanylpropyl)cyclopentyl]ethyl]phosphonic acid is O=P(O)(O)C(O)(CC1CCCC1CCCS)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-1-phosphono-2-[2-(3-sulfanylpropyl)cyclopentyl]ethyl]phosphonic acid?
The InChIKey is XTBCUKWPJIYSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7P2S/c11-10(18(12,13)14,19(15,16)17)7-9-4-1-3-8(9)5-2-6-20/h8-9,11,20H,1-7H2,(H2,12,13,14)(H2,15,16,17).
What are the key properties of [1-hydroxy-1-phosphono-2-[2-(3-sulfanylpropyl)cyclopentyl]ethyl]phosphonic acid?
[1-hydroxy-1-phosphono-2-[2-(3-sulfanylpropyl)cyclopentyl]ethyl]phosphonic acid has a molecular weight of 348.29 g/mol, XLogP of 1.50, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-phosphono-2-[2-(3-sulfanylpropyl)cyclopentyl]ethyl]phosphonic acid is sourced from PubChem (CID 54487047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).