O-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] carbamothioate

C7H13NO6S — CID 123505822

IUPACO-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] carbamothioate
SMILESNC(=S)O[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O
InChIInChI=1S/C7H13NO6S/c8-7(15)14-6-4(12)3(11)5(13-6)2(10)1-9/h2-6,9-12H,1H2,(H2,8,15)/t2-,3-,4-,5+,6+/m1/s1
InChIKeyZKBQOGZYLDTRTA-TVIMKVIFSA-N
MW239.25 g/mol
LogP-2.95
Rot. Bonds3

About O-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] carbamothioate

O-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] carbamothioate (PubChem CID 123505822) has the molecular formula C7H13NO6S and a molecular weight of 239.25 g/mol. Its IUPAC name is O-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] carbamothioate.

Molecular Properties

Compound NameO-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] carbamothioate
PubChem CID123505822
Molecular FormulaC7H13NO6S
Molecular Weight239.25 g/mol
Exact Mass239.05
IUPAC NameO-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] carbamothioate
SMILESNC(=S)O[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O
InChIInChI=1S/C7H13NO6S/c8-7(15)14-6-4(12)3(11)5(13-6)2(10)1-9/h2-6,9-12H,1H2,(H2,8,15)/t2-,3-,4-,5+,6+/m1/s1
InChIKeyZKBQOGZYLDTRTA-TVIMKVIFSA-N
XLogP-2.95
TPSA125.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 5-2.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5S)-2-[(1S)-1,2-dihydroxyethyl]-5-methoxyoxolane-3,4-diol
CID 130444434
(2R,3S,4S,5R)-2-[(1R)-1,2-dihydroxyethyl]-6-methoxyoxane-3,4,5-triol
CID 18664777
(2S,3R,4R,5R)-2-amino-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 101201136
sodium;(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-ethoxyoxolane-3,4-diol;hydride
CID 173327837
[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate
CID 101460402
(3S,4R,5R)-2-(2-deuterio-2-hydroxyethoxy)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 141346275
[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate
CID 174957513
[(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxy-oxophosphanium
CID 175617994
(2R,3R,4R,5S)-5-[(1S)-2-[(2R,3R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-1-hydroxyethyl]oxolane-2,3,4-triol
CID 10569286
(1R)-1-[(2S,3R,4S,5R)-4-amino-3-hydroxy-5-methoxyoxolan-2-yl]ethane-1,2-diol
CID 122228900
(2R,3R,4R,5R)-5-[(1R)-1-[(2R,3R,4R,5R)-5-[(1R)-1-[(2R,3R,4R,5R)-5-[(1R)-1-[(2R,3R,4R,5R)-5-[(1R)-1-[(2R,3R,4R,5R)-5-[(1R)-1-[(2R,3R,4R,5R)-5-[(1R)-1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxyethyl]oxolane-2,3,4-triol
CID 91851389
2-(1,2-dihydroxyethyl)-6-[2-(1,2-dihydroxyethyl)-3,5,6-trihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
CID 14236845

Frequently Asked Questions

What is the IUPAC name of O-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] carbamothioate?
The IUPAC name of O-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] carbamothioate (CID 123505822) is O-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] carbamothioate.
What is the SMILES notation for O-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] carbamothioate?
The canonical SMILES for O-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] carbamothioate is NC(=S)O[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O.
What is the InChIKey of O-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] carbamothioate?
The InChIKey is ZKBQOGZYLDTRTA-TVIMKVIFSA-N. The full InChI is InChI=1S/C7H13NO6S/c8-7(15)14-6-4(12)3(11)5(13-6)2(10)1-9/h2-6,9-12H,1H2,(H2,8,15)/t2-,3-,4-,5+,6+/m1/s1.
What are the key properties of O-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] carbamothioate?
O-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] carbamothioate has a molecular weight of 239.25 g/mol, XLogP of -2.95, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] carbamothioate is sourced from PubChem (CID 123505822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).