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

C18H15ClF2N2O2S2 — CID 39883017

IUPAC(3aR,6aS)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@H]2N=C(SCc3ccc(Cl)cc3)N(c3ccc(F)cc3F)[C@H]2C1
InChIInChI=1S/C18H15ClF2N2O2S2/c19-12-3-1-11(2-4-12)8-26-18-22-15-9-27(24,25)10-17(15)23(18)16-6-5-13(20)7-14(16)21/h1-7,15,17H,8-10H2/t15-,17+/m1/s1
InChIKeyBSNBFSHRGXFMEM-WBVHZDCISA-N
MW428.91 g/mol
LogP3.89
Rot. Bonds3

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

(3aR,6aS)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39883017) has the molecular formula C18H15ClF2N2O2S2 and a molecular weight of 428.91 g/mol. Its IUPAC name is (3aR,6aS)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aR,6aS)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39883017
Molecular FormulaC18H15ClF2N2O2S2
Molecular Weight428.91 g/mol
Exact Mass428.02
IUPAC Name(3aR,6aS)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@H]2N=C(SCc3ccc(Cl)cc3)N(c3ccc(F)cc3F)[C@H]2C1
InChIInChI=1S/C18H15ClF2N2O2S2/c19-12-3-1-11(2-4-12)8-26-18-22-15-9-27(24,25)10-17(15)23(18)16-6-5-13(20)7-14(16)21/h1-7,15,17H,8-10H2/t15-,17+/m1/s1
InChIKeyBSNBFSHRGXFMEM-WBVHZDCISA-N
XLogP3.89
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3aR,6aR)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884134
(3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884291
(3aS,6aR)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884289
(3aS,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883743
3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839263
(3aR,6aR)-3-(2,4-difluorophenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883118
(3aR,6aR)-3-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883274
(3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884239
(3aS,6aR)-2-benzylsulfanyl-3-(4-bromo-2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883881
(3aR,6aR)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883039
(3aS,6aR)-3-(4-bromo-2-fluorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 94855416
(3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883255

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aR,6aS)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39883017) is (3aR,6aS)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aR,6aS)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aR,6aS)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is O=S1(=O)C[C@H]2N=C(SCc3ccc(Cl)cc3)N(c3ccc(F)cc3F)[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is BSNBFSHRGXFMEM-WBVHZDCISA-N. The full InChI is InChI=1S/C18H15ClF2N2O2S2/c19-12-3-1-11(2-4-12)8-26-18-22-15-9-27(24,25)10-17(15)23(18)16-6-5-13(20)7-14(16)21/h1-7,15,17H,8-10H2/t15-,17+/m1/s1.
What are the key properties of (3aR,6aS)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aR,6aS)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 428.91 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39883017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).