(3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

C15H19ClN2OS — CID 41187397

IUPAC(3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESCOc1ccc(Cl)cc1CSC1=N[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C15H19ClN2OS/c1-19-14-7-6-11(16)8-10(14)9-20-15-17-12-4-2-3-5-13(12)18-15/h6-8,12-13H,2-5,9H2,1H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyODDKGRZCRWWFJM-STQMWFEESA-N
MW310.85 g/mol
LogP3.85
Rot. Bonds3

About (3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

(3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (PubChem CID 41187397) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is (3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.

Molecular Properties

Compound Name(3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
PubChem CID41187397
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC Name(3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESCOc1ccc(Cl)cc1CSC1=N[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C15H19ClN2OS/c1-19-14-7-6-11(16)8-10(14)9-20-15-17-12-4-2-3-5-13(12)18-15/h6-8,12-13H,2-5,9H2,1H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyODDKGRZCRWWFJM-STQMWFEESA-N
XLogP3.85
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The IUPAC name of (3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (CID 41187397) is (3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.
What is the SMILES notation for (3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The canonical SMILES for (3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is COc1ccc(Cl)cc1CSC1=N[C@H]2CCCC[C@@H]2N1.
What is the InChIKey of (3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The InChIKey is ODDKGRZCRWWFJM-STQMWFEESA-N. The full InChI is InChI=1S/C15H19ClN2OS/c1-19-14-7-6-11(16)8-10(14)9-20-15-17-12-4-2-3-5-13(12)18-15/h6-8,12-13H,2-5,9H2,1H3,(H,17,18)/t12-,13-/m0/s1.
What are the key properties of (3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
(3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole has a molecular weight of 310.85 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is sourced from PubChem (CID 41187397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).