(3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

C19H18BrClN2O2S2 — CID 39742148

IUPAC(3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2[C@@H](C1)N=C(SCc1ccc(Br)cc1)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C19H18BrClN2O2S2/c20-15-5-1-14(2-6-15)10-26-19-22-17-11-27(24,25)12-18(17)23(19)9-13-3-7-16(21)8-4-13/h1-8,17-18H,9-12H2/t17-,18-/m1/s1
InChIKeyIRRVRGIHKKMYPJ-QZTJIDSGSA-N
MW485.86 g/mol
LogP4.37
Rot. Bonds4

About (3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

(3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39742148) has the molecular formula C19H18BrClN2O2S2 and a molecular weight of 485.86 g/mol. Its IUPAC name is (3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39742148
Molecular FormulaC19H18BrClN2O2S2
Molecular Weight485.86 g/mol
Exact Mass483.97
IUPAC Name(3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2[C@@H](C1)N=C(SCc1ccc(Br)cc1)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C19H18BrClN2O2S2/c20-15-5-1-14(2-6-15)10-26-19-22-17-11-27(24,25)12-18(17)23(19)9-13-3-7-16(21)8-4-13/h1-8,17-18H,9-12H2/t17-,18-/m1/s1
InChIKeyIRRVRGIHKKMYPJ-QZTJIDSGSA-N
XLogP4.37
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.86
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39742148) is (3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is O=S1(=O)C[C@@H]2[C@@H](C1)N=C(SCc1ccc(Br)cc1)N2Cc1ccc(Cl)cc1.
What is the InChIKey of (3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is IRRVRGIHKKMYPJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H18BrClN2O2S2/c20-15-5-1-14(2-6-15)10-26-19-22-17-11-27(24,25)12-18(17)23(19)9-13-3-7-16(21)8-4-13/h1-8,17-18H,9-12H2/t17-,18-/m1/s1.
What are the key properties of (3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 485.86 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39742148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).