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

C14H18N2O3S2 — CID 39742014

IUPAC(3aR,6aS)-2-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCOc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2C)cc1
InChIInChI=1S/C14H18N2O3S2/c1-16-13-9-21(17,18)8-12(13)15-14(16)20-7-10-3-5-11(19-2)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyHCOYKRZHNYSYTE-OLZOCXBDSA-N
MW326.44 g/mol
LogP1.40
Rot. Bonds3

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

(3aR,6aS)-2-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39742014) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (3aR,6aS)-2-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aR,6aS)-2-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39742014
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name(3aR,6aS)-2-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCOc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2C)cc1
InChIInChI=1S/C14H18N2O3S2/c1-16-13-9-21(17,18)8-12(13)15-14(16)20-7-10-3-5-11(19-2)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyHCOYKRZHNYSYTE-OLZOCXBDSA-N
XLogP1.40
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3aR,6aR)-3-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883091
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839482
(3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41026678
1-[3-[2-[(4-methoxyphenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
CID 43839206
(3aR,6aS)-2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742037
(3aS,6aR)-3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41063905
2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839536
(3aS,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742150
3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839513
(3aR,6aR)-3-(2-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884327
2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839213
(3aS,6aR)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883777

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aR,6aS)-2-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39742014) is (3aR,6aS)-2-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aR,6aS)-2-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aR,6aS)-2-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is COc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2C)cc1.
What is the InChIKey of (3aR,6aS)-2-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is HCOYKRZHNYSYTE-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-16-13-9-21(17,18)8-12(13)15-14(16)20-7-10-3-5-11(19-2)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (3aR,6aS)-2-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aR,6aS)-2-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 326.44 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39742014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).