(3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol

C13H19NO4S — CID 129367138

IUPAC(3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](N(CCO)Cc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C13H19NO4S/c15-7-6-14(8-11-4-2-1-3-5-11)12-9-19(17,18)10-13(12)16/h1-5,12-13,15-16H,6-10H2/t12-,13+/m1/s1
InChIKeyHHWSZRHCIALLQU-OLZOCXBDSA-N
MW285.36 g/mol
LogP-0.36
Rot. Bonds5

About (3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol

(3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol (PubChem CID 129367138) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is (3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol
PubChem CID129367138
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name(3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](N(CCO)Cc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C13H19NO4S/c15-7-6-14(8-11-4-2-1-3-5-11)12-9-19(17,18)10-13(12)16/h1-5,12-13,15-16H,6-10H2/t12-,13+/m1/s1
InChIKeyHHWSZRHCIALLQU-OLZOCXBDSA-N
XLogP-0.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-aminocyclopentyl)-benzylamino]ethanol
CID 62114262
4-[3-[benzyl(methyl)amino]propylamino]-1,1-dioxothiolan-3-ol
CID 60885293
2-[benzyl(2-hydroxyethyl)amino]cyclohexane-1-carbonitrile
CID 62115637
(3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
CID 129365563
(3R,4S)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
CID 129365562
(3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol
CID 126846713
(3S,4S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 7137545
(3S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 130683656
(3R,4R)-4-[ethyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
CID 46982113
N-(2-ethyl-6-methylphenyl)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]acetamide
CID 164663251
2-[benzyl-[(1R,2R)-2-trityloxycyclopentyl]amino]ethanol
CID 102055377
(3R,4R)-4-[(3-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
CID 129365565

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol (CID 129367138) is (3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](N(CCO)Cc2ccccc2)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol?
The InChIKey is HHWSZRHCIALLQU-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H19NO4S/c15-7-6-14(8-11-4-2-1-3-5-11)12-9-19(17,18)10-13(12)16/h1-5,12-13,15-16H,6-10H2/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol?
(3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol has a molecular weight of 285.36 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 129367138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).