(2S,3R)-2-azido-2-methyl-3-phenyl-1,4-dithiane

C11H13N3S2 — CID 15437935

IUPAC(2S,3R)-2-azido-2-methyl-3-phenyl-1,4-dithiane
SMILESC[C@]1(N=[N+]=[N-])SCCS[C@@H]1c1ccccc1
InChIInChI=1S/C11H13N3S2/c1-11(13-14-12)10(15-7-8-16-11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyDULCSKLNKMHVJQ-MNOVXSKESA-N
MW251.38 g/mol
LogP4.23
Rot. Bonds2

About (2S,3R)-2-azido-2-methyl-3-phenyl-1,4-dithiane

(2S,3R)-2-azido-2-methyl-3-phenyl-1,4-dithiane (PubChem CID 15437935) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is (2S,3R)-2-azido-2-methyl-3-phenyl-1,4-dithiane.

Molecular Properties

Compound Name(2S,3R)-2-azido-2-methyl-3-phenyl-1,4-dithiane
PubChem CID15437935
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name(2S,3R)-2-azido-2-methyl-3-phenyl-1,4-dithiane
SMILESC[C@]1(N=[N+]=[N-])SCCS[C@@H]1c1ccccc1
InChIInChI=1S/C11H13N3S2/c1-11(13-14-12)10(15-7-8-16-11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyDULCSKLNKMHVJQ-MNOVXSKESA-N
XLogP4.23
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-azido-2-methyl-3-phenyl-1,4-dithiane?
The IUPAC name of (2S,3R)-2-azido-2-methyl-3-phenyl-1,4-dithiane (CID 15437935) is (2S,3R)-2-azido-2-methyl-3-phenyl-1,4-dithiane.
What is the SMILES notation for (2S,3R)-2-azido-2-methyl-3-phenyl-1,4-dithiane?
The canonical SMILES for (2S,3R)-2-azido-2-methyl-3-phenyl-1,4-dithiane is C[C@]1(N=[N+]=[N-])SCCS[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R)-2-azido-2-methyl-3-phenyl-1,4-dithiane?
The InChIKey is DULCSKLNKMHVJQ-MNOVXSKESA-N. The full InChI is InChI=1S/C11H13N3S2/c1-11(13-14-12)10(15-7-8-16-11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of (2S,3R)-2-azido-2-methyl-3-phenyl-1,4-dithiane?
(2S,3R)-2-azido-2-methyl-3-phenyl-1,4-dithiane has a molecular weight of 251.38 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-azido-2-methyl-3-phenyl-1,4-dithiane is sourced from PubChem (CID 15437935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).