[phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid

C6H9NO6P2S — CID 15170606

IUPAC[phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid
SMILESO=P(O)(O)C(Sc1cccnc1)P(=O)(O)O
InChIInChI=1S/C6H9NO6P2S/c8-14(9,10)6(15(11,12)13)16-5-2-1-3-7-4-5/h1-4,6H,(H2,8,9,10)(H2,11,12,13)
InChIKeyGSFPLMKLRCPZAI-UHFFFAOYSA-N
MW285.15 g/mol
LogP0.81
Rot. Bonds4

About [phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid

[phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid (PubChem CID 15170606) has the molecular formula C6H9NO6P2S and a molecular weight of 285.15 g/mol. Its IUPAC name is [phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid.

Molecular Properties

Compound Name[phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid
PubChem CID15170606
Molecular FormulaC6H9NO6P2S
Molecular Weight285.15 g/mol
Exact Mass284.96
IUPAC Name[phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid
SMILESO=P(O)(O)C(Sc1cccnc1)P(=O)(O)O
InChIInChI=1S/C6H9NO6P2S/c8-14(9,10)6(15(11,12)13)16-5-2-1-3-7-4-5/h1-4,6H,(H2,8,9,10)(H2,11,12,13)
InChIKeyGSFPLMKLRCPZAI-UHFFFAOYSA-N
XLogP0.81
TPSA127.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[phenylsulfanyl(phosphono)methyl]phosphonic acid
CID 13305339
[(4-chlorophenyl)sulfanyl-[(1,1-diphosphono-2-pyridin-3-ylethoxy)-hydroxyphosphoryl]methyl]phosphonic acid
CID 123920430
(1-amino-2-pyridin-3-ylethyl)phosphonic acid
CID 15083562
[(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid
CID 18515645
S-pyridin-3-yl propanethioate
CID 56621142
acetic acid;3-(2-methylpropylsulfanyl)pyridine
CID 174761350
4-pyridin-3-ylsulfanylbenzoic acid
CID 67179275
N-pyridin-3-ylsulfanylpropan-2-amine
CID 145049132
(3-hydroxy-3-pyridin-3-ylprop-1-en-2-yl)phosphonic acid
CID 18757044
S-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate
CID 19871285
N-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide
CID 1130366
1,1-bis(methylsulfanyl)-N-pyridin-3-ylsulfanylmethanimine
CID 169235462

Frequently Asked Questions

What is the IUPAC name of [phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid?
The IUPAC name of [phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid (CID 15170606) is [phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid.
What is the SMILES notation for [phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid?
The canonical SMILES for [phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid is O=P(O)(O)C(Sc1cccnc1)P(=O)(O)O.
What is the InChIKey of [phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid?
The InChIKey is GSFPLMKLRCPZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO6P2S/c8-14(9,10)6(15(11,12)13)16-5-2-1-3-7-4-5/h1-4,6H,(H2,8,9,10)(H2,11,12,13).
What are the key properties of [phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid?
[phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid has a molecular weight of 285.15 g/mol, XLogP of 0.81, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid is sourced from PubChem (CID 15170606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).