(3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

C15H20N2O3S2 — CID 41130624

IUPAC(3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCCSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1OC
InChIInChI=1S/C15H20N2O3S2/c1-3-21-15-16-12-9-22(18,19)10-13(12)17(15)8-11-6-4-5-7-14(11)20-2/h4-7,12-13H,3,8-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyFYTPIBKFLBJMLO-CHWSQXEVSA-N
MW340.47 g/mol
LogP1.79
Rot. Bonds4

About (3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

(3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 41130624) has the molecular formula C15H20N2O3S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID41130624
Molecular FormulaC15H20N2O3S2
Molecular Weight340.47 g/mol
Exact Mass340.09
IUPAC Name(3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCCSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1OC
InChIInChI=1S/C15H20N2O3S2/c1-3-21-15-16-12-9-22(18,19)10-13(12)17(15)8-11-6-4-5-7-14(11)20-2/h4-7,12-13H,3,8-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyFYTPIBKFLBJMLO-CHWSQXEVSA-N
XLogP1.79
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 41130624) is (3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is CCSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1OC.
What is the InChIKey of (3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is FYTPIBKFLBJMLO-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H20N2O3S2/c1-3-21-15-16-12-9-22(18,19)10-13(12)17(15)8-11-6-4-5-7-14(11)20-2/h4-7,12-13H,3,8-10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 340.47 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-ethylsulfanyl-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 41130624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).