3-[(2R,3R,4S,5S)-5-(dimethylarsinothioylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid

C10H21AsO8S2 — CID 101363275

IUPAC3-[(2R,3R,4S,5S)-5-(dimethylarsinothioylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid
SMILESC[As](C)(=S)C[C@H]1O[C@@H](OCC(O)CS(=O)(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H21AsO8S2/c1-11(2,20)3-7-8(13)9(14)10(19-7)18-4-6(12)5-21(15,16)17/h6-10,12-14H,3-5H2,1-2H3,(H,15,16,17)/t6?,7-,8-,9-,10-/m1/s1
InChIKeyHIRRBHVQUJXMBT-BHRXDNSCSA-N
MW408.33 g/mol
LogP-0.90
Rot. Bonds7

About 3-[(2R,3R,4S,5S)-5-(dimethylarsinothioylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid

3-[(2R,3R,4S,5S)-5-(dimethylarsinothioylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid (PubChem CID 101363275) has the molecular formula C10H21AsO8S2 and a molecular weight of 408.33 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5S)-5-(dimethylarsinothioylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2R,3R,4S,5S)-5-(dimethylarsinothioylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid
PubChem CID101363275
Molecular FormulaC10H21AsO8S2
Molecular Weight408.33 g/mol
Exact Mass407.99
IUPAC Name3-[(2R,3R,4S,5S)-5-(dimethylarsinothioylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid
SMILESC[As](C)(=S)C[C@H]1O[C@@H](OCC(O)CS(=O)(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H21AsO8S2/c1-11(2,20)3-7-8(13)9(14)10(19-7)18-4-6(12)5-21(15,16)17/h6-10,12-14H,3-5H2,1-2H3,(H,15,16,17)/t6?,7-,8-,9-,10-/m1/s1
InChIKeyHIRRBHVQUJXMBT-BHRXDNSCSA-N
XLogP-0.90
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5S)-5-(dimethylarsinothioylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-[(2R,3R,4S,5S)-5-(dimethylarsinothioylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid (CID 101363275) is 3-[(2R,3R,4S,5S)-5-(dimethylarsinothioylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[(2R,3R,4S,5S)-5-(dimethylarsinothioylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-[(2R,3R,4S,5S)-5-(dimethylarsinothioylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid is C[As](C)(=S)C[C@H]1O[C@@H](OCC(O)CS(=O)(=O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-[(2R,3R,4S,5S)-5-(dimethylarsinothioylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid?
The InChIKey is HIRRBHVQUJXMBT-BHRXDNSCSA-N. The full InChI is InChI=1S/C10H21AsO8S2/c1-11(2,20)3-7-8(13)9(14)10(19-7)18-4-6(12)5-21(15,16)17/h6-10,12-14H,3-5H2,1-2H3,(H,15,16,17)/t6?,7-,8-,9-,10-/m1/s1.
What are the key properties of 3-[(2R,3R,4S,5S)-5-(dimethylarsinothioylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid?
3-[(2R,3R,4S,5S)-5-(dimethylarsinothioylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid has a molecular weight of 408.33 g/mol, XLogP of -0.90, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S,5S)-5-(dimethylarsinothioylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 101363275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).