(2S,3R,4S)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane

C19H21N3O2S — CID 10736934

IUPAC(2S,3R,4S)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane
SMILES[N-]=[N+]=N[C@@H]1CS[C@@H](COCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H21N3O2S/c20-22-21-17-14-25-18(13-23-11-15-7-3-1-4-8-15)19(17)24-12-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18+,19-/m1/s1
InChIKeyXGTRQRKBKXRHGI-CEXWTWQISA-N
MW355.46 g/mol
LogP4.58
Rot. Bonds8

About (2S,3R,4S)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane

(2S,3R,4S)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane (PubChem CID 10736934) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (2S,3R,4S)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane.

Molecular Properties

Compound Name(2S,3R,4S)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane
PubChem CID10736934
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(2S,3R,4S)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane
SMILES[N-]=[N+]=N[C@@H]1CS[C@@H](COCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H21N3O2S/c20-22-21-17-14-25-18(13-23-11-15-7-3-1-4-8-15)19(17)24-12-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18+,19-/m1/s1
InChIKeyXGTRQRKBKXRHGI-CEXWTWQISA-N
XLogP4.58
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.58
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane?
The IUPAC name of (2S,3R,4S)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane (CID 10736934) is (2S,3R,4S)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane.
What is the SMILES notation for (2S,3R,4S)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane?
The canonical SMILES for (2S,3R,4S)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane is [N-]=[N+]=N[C@@H]1CS[C@@H](COCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane?
The InChIKey is XGTRQRKBKXRHGI-CEXWTWQISA-N. The full InChI is InChI=1S/C19H21N3O2S/c20-22-21-17-14-25-18(13-23-11-15-7-3-1-4-8-15)19(17)24-12-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18+,19-/m1/s1.
What are the key properties of (2S,3R,4S)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane?
(2S,3R,4S)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane has a molecular weight of 355.46 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane is sourced from PubChem (CID 10736934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).