(3aR,4R,6aR)-4-(4-bromophenyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]

C16H19BrOS2 — CID 101006418

IUPAC(3aR,4R,6aR)-4-(4-bromophenyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]
SMILESBrc1ccc([C@H]2[C@@H]3COC[C@@H]3CC23SCCCS3)cc1
InChIInChI=1S/C16H19BrOS2/c17-13-4-2-11(3-5-13)15-14-10-18-9-12(14)8-16(15)19-6-1-7-20-16/h2-5,12,14-15H,1,6-10H2/t12-,14+,15-/m0/s1
InChIKeyUCKAGHQNCZSONE-CFVMTHIKSA-N
MW371.37 g/mol
LogP4.77
Rot. Bonds1

About (3aR,4R,6aR)-4-(4-bromophenyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]

(3aR,4R,6aR)-4-(4-bromophenyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane] (PubChem CID 101006418) has the molecular formula C16H19BrOS2 and a molecular weight of 371.37 g/mol. Its IUPAC name is (3aR,4R,6aR)-4-(4-bromophenyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane].

Molecular Properties

Compound Name(3aR,4R,6aR)-4-(4-bromophenyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]
PubChem CID101006418
Molecular FormulaC16H19BrOS2
Molecular Weight371.37 g/mol
Exact Mass370.01
IUPAC Name(3aR,4R,6aR)-4-(4-bromophenyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]
SMILESBrc1ccc([C@H]2[C@@H]3COC[C@@H]3CC23SCCCS3)cc1
InChIInChI=1S/C16H19BrOS2/c17-13-4-2-11(3-5-13)15-14-10-18-9-12(14)8-16(15)19-6-1-7-20-16/h2-5,12,14-15H,1,6-10H2/t12-,14+,15-/m0/s1
InChIKeyUCKAGHQNCZSONE-CFVMTHIKSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,4R,6aR)-4-(4-bromophenyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-4-(4-bromophenyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]?
The IUPAC name of (3aR,4R,6aR)-4-(4-bromophenyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane] (CID 101006418) is (3aR,4R,6aR)-4-(4-bromophenyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane].
What is the SMILES notation for (3aR,4R,6aR)-4-(4-bromophenyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]?
The canonical SMILES for (3aR,4R,6aR)-4-(4-bromophenyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane] is Brc1ccc([C@H]2[C@@H]3COC[C@@H]3CC23SCCCS3)cc1.
What is the InChIKey of (3aR,4R,6aR)-4-(4-bromophenyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]?
The InChIKey is UCKAGHQNCZSONE-CFVMTHIKSA-N. The full InChI is InChI=1S/C16H19BrOS2/c17-13-4-2-11(3-5-13)15-14-10-18-9-12(14)8-16(15)19-6-1-7-20-16/h2-5,12,14-15H,1,6-10H2/t12-,14+,15-/m0/s1.
What are the key properties of (3aR,4R,6aR)-4-(4-bromophenyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]?
(3aR,4R,6aR)-4-(4-bromophenyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane] has a molecular weight of 371.37 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-4-(4-bromophenyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane] is sourced from PubChem (CID 101006418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).