(3aS,7aS)-1,3-dimethyl-2-(2-phenylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole

C21H26N2S — CID 101205230

IUPAC(3aS,7aS)-1,3-dimethyl-2-(2-phenylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
SMILESCN1C(c2ccccc2Sc2ccccc2)N(C)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C21H26N2S/c1-22-18-13-7-8-14-19(18)23(2)21(22)17-12-6-9-15-20(17)24-16-10-4-3-5-11-16/h3-6,9-12,15,18-19,21H,7-8,13-14H2,1-2H3/t18-,19-/m0/s1
InChIKeyGOFOMGOJCGQOLS-OALUTQOASA-N
MW338.52 g/mol
LogP5.02
Rot. Bonds3

About (3aS,7aS)-1,3-dimethyl-2-(2-phenylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole

(3aS,7aS)-1,3-dimethyl-2-(2-phenylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole (PubChem CID 101205230) has the molecular formula C21H26N2S and a molecular weight of 338.52 g/mol. Its IUPAC name is (3aS,7aS)-1,3-dimethyl-2-(2-phenylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole.

Molecular Properties

Compound Name(3aS,7aS)-1,3-dimethyl-2-(2-phenylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
PubChem CID101205230
Molecular FormulaC21H26N2S
Molecular Weight338.52 g/mol
Exact Mass338.18
IUPAC Name(3aS,7aS)-1,3-dimethyl-2-(2-phenylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
SMILESCN1C(c2ccccc2Sc2ccccc2)N(C)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C21H26N2S/c1-22-18-13-7-8-14-19(18)23(2)21(22)17-12-6-9-15-20(17)24-16-10-4-3-5-11-16/h3-6,9-12,15,18-19,21H,7-8,13-14H2,1-2H3/t18-,19-/m0/s1
InChIKeyGOFOMGOJCGQOLS-OALUTQOASA-N
XLogP5.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-1,3-dimethyl-2-(2-phenylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1,3-dimethyl-2-(2-phenylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The IUPAC name of (3aS,7aS)-1,3-dimethyl-2-(2-phenylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole (CID 101205230) is (3aS,7aS)-1,3-dimethyl-2-(2-phenylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole.
What is the SMILES notation for (3aS,7aS)-1,3-dimethyl-2-(2-phenylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The canonical SMILES for (3aS,7aS)-1,3-dimethyl-2-(2-phenylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole is CN1C(c2ccccc2Sc2ccccc2)N(C)[C@H]2CCCC[C@@H]21.
What is the InChIKey of (3aS,7aS)-1,3-dimethyl-2-(2-phenylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The InChIKey is GOFOMGOJCGQOLS-OALUTQOASA-N. The full InChI is InChI=1S/C21H26N2S/c1-22-18-13-7-8-14-19(18)23(2)21(22)17-12-6-9-15-20(17)24-16-10-4-3-5-11-16/h3-6,9-12,15,18-19,21H,7-8,13-14H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (3aS,7aS)-1,3-dimethyl-2-(2-phenylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
(3aS,7aS)-1,3-dimethyl-2-(2-phenylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole has a molecular weight of 338.52 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1,3-dimethyl-2-(2-phenylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole is sourced from PubChem (CID 101205230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).