2-[(1R,2R)-2-azido-2-phenyl-1-phenylmethoxyethyl]-1,3-dithiolane

C18H19N3OS2 — CID 11111090

IUPAC2-[(1R,2R)-2-azido-2-phenyl-1-phenylmethoxyethyl]-1,3-dithiolane
SMILES[N-]=[N+]=N[C@H](c1ccccc1)[C@@H](OCc1ccccc1)C1SCCS1
InChIInChI=1S/C18H19N3OS2/c19-21-20-16(15-9-5-2-6-10-15)17(18-23-11-12-24-18)22-13-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2/t16-,17-/m1/s1
InChIKeyNKHMNQDPVLMEKP-IAGOWNOFSA-N
MW357.50 g/mol
LogP5.43
Rot. Bonds7

About 2-[(1R,2R)-2-azido-2-phenyl-1-phenylmethoxyethyl]-1,3-dithiolane

2-[(1R,2R)-2-azido-2-phenyl-1-phenylmethoxyethyl]-1,3-dithiolane (PubChem CID 11111090) has the molecular formula C18H19N3OS2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-[(1R,2R)-2-azido-2-phenyl-1-phenylmethoxyethyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-[(1R,2R)-2-azido-2-phenyl-1-phenylmethoxyethyl]-1,3-dithiolane
PubChem CID11111090
Molecular FormulaC18H19N3OS2
Molecular Weight357.50 g/mol
Exact Mass357.10
IUPAC Name2-[(1R,2R)-2-azido-2-phenyl-1-phenylmethoxyethyl]-1,3-dithiolane
SMILES[N-]=[N+]=N[C@H](c1ccccc1)[C@@H](OCc1ccccc1)C1SCCS1
InChIInChI=1S/C18H19N3OS2/c19-21-20-16(15-9-5-2-6-10-15)17(18-23-11-12-24-18)22-13-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2/t16-,17-/m1/s1
InChIKeyNKHMNQDPVLMEKP-IAGOWNOFSA-N
XLogP5.43
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-4-methyl-5-phenyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole
CID 134971788
(4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole
CID 10575714
(4R,5S)-4-(methylsulfanylmethyl)-2-[[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole
CID 10764921
[(2S,3S)-2-azido-3-phenylmethoxypent-4-enyl]benzene
CID 11822489
(3S,4R,5R,6S)-4,5-diazido-3,6-bis(phenylmethoxy)thiepane
CID 21637999
2-(4,5-Dihydro-1,3-thiazol-4-yl)-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 90256216
1-(4,5-Diphenyl-1,3-oxazolin-2-ylthio)acetone
CID 4520430
(2S,3R,4R)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane
CID 10498420
[(1S,3S)-1,3-diphenyl-2-oxa-6,10-dithiaspiro[4.5]decan-1-yl]methanamine
CID 10522337
(2S,3R,4S)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane
CID 10736934
S-ethyl (2R,3S)-3-azido-3-phenyl-2-phenylmethoxypropanethioate
CID 10980771
(4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole
CID 10994819

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-azido-2-phenyl-1-phenylmethoxyethyl]-1,3-dithiolane?
The IUPAC name of 2-[(1R,2R)-2-azido-2-phenyl-1-phenylmethoxyethyl]-1,3-dithiolane (CID 11111090) is 2-[(1R,2R)-2-azido-2-phenyl-1-phenylmethoxyethyl]-1,3-dithiolane.
What is the SMILES notation for 2-[(1R,2R)-2-azido-2-phenyl-1-phenylmethoxyethyl]-1,3-dithiolane?
The canonical SMILES for 2-[(1R,2R)-2-azido-2-phenyl-1-phenylmethoxyethyl]-1,3-dithiolane is [N-]=[N+]=N[C@H](c1ccccc1)[C@@H](OCc1ccccc1)C1SCCS1.
What is the InChIKey of 2-[(1R,2R)-2-azido-2-phenyl-1-phenylmethoxyethyl]-1,3-dithiolane?
The InChIKey is NKHMNQDPVLMEKP-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H19N3OS2/c19-21-20-16(15-9-5-2-6-10-15)17(18-23-11-12-24-18)22-13-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2/t16-,17-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-azido-2-phenyl-1-phenylmethoxyethyl]-1,3-dithiolane?
2-[(1R,2R)-2-azido-2-phenyl-1-phenylmethoxyethyl]-1,3-dithiolane has a molecular weight of 357.50 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-azido-2-phenyl-1-phenylmethoxyethyl]-1,3-dithiolane is sourced from PubChem (CID 11111090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).