O-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate

C10H21NO5S — CID 102061956

IUPACO-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)OC[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C10H21NO5S/c1-3-11(4-2)10(17)16-6-8(14)9(15)7(13)5-12/h7-9,12-15H,3-6H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyRJCFGDJQHSNODC-DJLDLDEBSA-N
MW267.35 g/mol
LogP-1.30
Rot. Bonds7

About O-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate

O-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate (PubChem CID 102061956) has the molecular formula C10H21NO5S and a molecular weight of 267.35 g/mol. Its IUPAC name is O-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate.

Molecular Properties

Compound NameO-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate
PubChem CID102061956
Molecular FormulaC10H21NO5S
Molecular Weight267.35 g/mol
Exact Mass267.11
IUPAC NameO-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)OC[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C10H21NO5S/c1-3-11(4-2)10(17)16-6-8(14)9(15)7(13)5-12/h7-9,12-15H,3-6H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyRJCFGDJQHSNODC-DJLDLDEBSA-N
XLogP-1.30
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate
CID 54017889
[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate
CID 123514197
(2R,3R,4R,5R)-6-methoxyhexane-1,2,3,4,5-pentol
CID 18653298
(2R,4R)-pentane-1,2,3,4,5-pentol;hydrochloride
CID 158818739
pentane-1,2,3,4,5-pentol;dihydrochloride
CID 175842943
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate
CID 166926018
[3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate
CID 146115920

Frequently Asked Questions

What is the IUPAC name of O-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate?
The IUPAC name of O-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate (CID 102061956) is O-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate.
What is the SMILES notation for O-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate?
The canonical SMILES for O-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate is CCN(CC)C(=S)OC[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of O-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate?
The InChIKey is RJCFGDJQHSNODC-DJLDLDEBSA-N. The full InChI is InChI=1S/C10H21NO5S/c1-3-11(4-2)10(17)16-6-8(14)9(15)7(13)5-12/h7-9,12-15H,3-6H2,1-2H3/t7-,8+,9+/m0/s1.
What are the key properties of O-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate?
O-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate has a molecular weight of 267.35 g/mol, XLogP of -1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate is sourced from PubChem (CID 102061956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).