(3aR,6R,6aR)-6-(bromomethyl)-2,2-dimethyl-5-oxido-4-phenylsulfanyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium

C14H16BrNO3S — CID 46186551

IUPAC(3aR,6R,6aR)-6-(bromomethyl)-2,2-dimethyl-5-oxido-4-phenylsulfanyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESCC1(C)O[C@H]2[C@@H](O1)C(Sc1ccccc1)=[N+]([O-])[C@H]2CBr
InChIInChI=1S/C14H16BrNO3S/c1-14(2)18-11-10(8-15)16(17)13(12(11)19-14)20-9-6-4-3-5-7-9/h3-7,10-12H,8H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyWXQKKAYYVXTXTE-QJPTWQEYSA-N
MW358.26 g/mol
LogP2.98
Rot. Bonds2

About (3aR,6R,6aR)-6-(bromomethyl)-2,2-dimethyl-5-oxido-4-phenylsulfanyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium

(3aR,6R,6aR)-6-(bromomethyl)-2,2-dimethyl-5-oxido-4-phenylsulfanyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium (PubChem CID 46186551) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-(bromomethyl)-2,2-dimethyl-5-oxido-4-phenylsulfanyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium.

Molecular Properties

Compound Name(3aR,6R,6aR)-6-(bromomethyl)-2,2-dimethyl-5-oxido-4-phenylsulfanyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
PubChem CID46186551
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Name(3aR,6R,6aR)-6-(bromomethyl)-2,2-dimethyl-5-oxido-4-phenylsulfanyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESCC1(C)O[C@H]2[C@@H](O1)C(Sc1ccccc1)=[N+]([O-])[C@H]2CBr
InChIInChI=1S/C14H16BrNO3S/c1-14(2)18-11-10(8-15)16(17)13(12(11)19-14)20-9-6-4-3-5-7-9/h3-7,10-12H,8H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyWXQKKAYYVXTXTE-QJPTWQEYSA-N
XLogP2.98
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-6-(bromomethyl)-2,2-dimethyl-5-oxido-4-phenylsulfanyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The IUPAC name of (3aR,6R,6aR)-6-(bromomethyl)-2,2-dimethyl-5-oxido-4-phenylsulfanyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium (CID 46186551) is (3aR,6R,6aR)-6-(bromomethyl)-2,2-dimethyl-5-oxido-4-phenylsulfanyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium.
What is the SMILES notation for (3aR,6R,6aR)-6-(bromomethyl)-2,2-dimethyl-5-oxido-4-phenylsulfanyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The canonical SMILES for (3aR,6R,6aR)-6-(bromomethyl)-2,2-dimethyl-5-oxido-4-phenylsulfanyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium is CC1(C)O[C@H]2[C@@H](O1)C(Sc1ccccc1)=[N+]([O-])[C@H]2CBr.
What is the InChIKey of (3aR,6R,6aR)-6-(bromomethyl)-2,2-dimethyl-5-oxido-4-phenylsulfanyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The InChIKey is WXQKKAYYVXTXTE-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c1-14(2)18-11-10(8-15)16(17)13(12(11)19-14)20-9-6-4-3-5-7-9/h3-7,10-12H,8H2,1-2H3/t10-,11+,12+/m0/s1.
What are the key properties of (3aR,6R,6aR)-6-(bromomethyl)-2,2-dimethyl-5-oxido-4-phenylsulfanyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
(3aR,6R,6aR)-6-(bromomethyl)-2,2-dimethyl-5-oxido-4-phenylsulfanyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium has a molecular weight of 358.26 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-6-(bromomethyl)-2,2-dimethyl-5-oxido-4-phenylsulfanyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium is sourced from PubChem (CID 46186551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).