(3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride

C8H17ClNO6PS — CID 19084738

IUPAC(3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride
SMILESC[N+](C)(CC=S)CCC(O)(C(=O)O)P(=O)(O)O.[Cl-]
InChIInChI=1S/C8H16NO6PS.ClH/c1-9(2,5-6-17)4-3-8(12,7(10)11)16(13,14)15;/h6,12H,3-5H2,1-2H3,(H2-,10,11,13,14,15);1H
InChIKeyZEZWIZPSDOQQMR-UHFFFAOYSA-N
MW321.72 g/mol
LogP-3.59
Rot. Bonds7

About (3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride

(3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride (PubChem CID 19084738) has the molecular formula C8H17ClNO6PS and a molecular weight of 321.72 g/mol. Its IUPAC name is (3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride.

Molecular Properties

Compound Name(3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride
PubChem CID19084738
Molecular FormulaC8H17ClNO6PS
Molecular Weight321.72 g/mol
Exact Mass321.02
IUPAC Name(3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride
SMILESC[N+](C)(CC=S)CCC(O)(C(=O)O)P(=O)(O)O.[Cl-]
InChIInChI=1S/C8H16NO6PS.ClH/c1-9(2,5-6-17)4-3-8(12,7(10)11)16(13,14)15;/h6,12H,3-5H2,1-2H3,(H2-,10,11,13,14,15);1H
InChIKeyZEZWIZPSDOQQMR-UHFFFAOYSA-N
XLogP-3.59
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 5-3.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-phosphonobutanoic acid
CID 22117039
2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid
CID 19084840
(2S)-2,3-dihydroxy-2-phosphonopropanoic acid
CID 101412434
2-hydroxy-7,11,15-trimethyl-2-phosphonohexadeca-6,10,14-trienoic acid
CID 54070061
(2R)-2-hydroxy-2-phosphono-3-sulfopropanoic acid
CID 21145204
2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride
CID 19084782
(2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium
CID 87788191
(4-hydroxy-4,4-diphosphonobutyl)-dimethyl-(sulfanylmethyl)azanium
CID 54473860
2-hydroxy-2-[hydroxy(methoxy)phosphoryl]butanoic acid
CID 175746483
(2S)-2-amino-2-methyl-4-phosphonobutanoic acid chloride
CID 53313139
(10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium
CID 157356685
3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride
CID 19084745

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride?
The IUPAC name of (3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride (CID 19084738) is (3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride.
What is the SMILES notation for (3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride?
The canonical SMILES for (3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride is C[N+](C)(CC=S)CCC(O)(C(=O)O)P(=O)(O)O.[Cl-].
What is the InChIKey of (3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride?
The InChIKey is ZEZWIZPSDOQQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO6PS.ClH/c1-9(2,5-6-17)4-3-8(12,7(10)11)16(13,14)15;/h6,12H,3-5H2,1-2H3,(H2-,10,11,13,14,15);1H.
What are the key properties of (3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride?
(3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride has a molecular weight of 321.72 g/mol, XLogP of -3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride is sourced from PubChem (CID 19084738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).