(1S,6S)-1-(2-methylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-1λ6-thia-2-azacyclohexene 1-oxide

C21H27NOS — CID 53261478

IUPAC(1S,6S)-1-(2-methylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-1λ6-thia-2-azacyclohexene 1-oxide
SMILESCc1cc(C)c(C[C@@H]2CCCN=[S@@]2(=O)c2ccccc2C)c(C)c1
InChIInChI=1S/C21H27NOS/c1-15-12-17(3)20(18(4)13-15)14-19-9-7-11-22-24(19,23)21-10-6-5-8-16(21)2/h5-6,8,10,12-13,19H,7,9,11,14H2,1-4H3/t19-,24-/m0/s1
InChIKeyNNKADPFGGGGENB-CYFREDJKSA-N
MW341.52 g/mol
LogP5.15
Rot. Bonds3

About (1S,6S)-1-(2-methylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-1λ6-thia-2-azacyclohexene 1-oxide

(1S,6S)-1-(2-methylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-1λ6-thia-2-azacyclohexene 1-oxide (PubChem CID 53261478) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is (1S,6S)-1-(2-methylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-1λ6-thia-2-azacyclohexene 1-oxide.

Molecular Properties

Compound Name(1S,6S)-1-(2-methylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-1λ6-thia-2-azacyclohexene 1-oxide
PubChem CID53261478
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC Name(1S,6S)-1-(2-methylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-1λ6-thia-2-azacyclohexene 1-oxide
SMILESCc1cc(C)c(C[C@@H]2CCCN=[S@@]2(=O)c2ccccc2C)c(C)c1
InChIInChI=1S/C21H27NOS/c1-15-12-17(3)20(18(4)13-15)14-19-9-7-11-22-24(19,23)21-10-6-5-8-16(21)2/h5-6,8,10,12-13,19H,7,9,11,14H2,1-4H3/t19-,24-/m0/s1
InChIKeyNNKADPFGGGGENB-CYFREDJKSA-N
XLogP5.15
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-1-(2-methylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-1λ6-thia-2-azacyclohexene 1-oxide?
The IUPAC name of (1S,6S)-1-(2-methylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-1λ6-thia-2-azacyclohexene 1-oxide (CID 53261478) is (1S,6S)-1-(2-methylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-1λ6-thia-2-azacyclohexene 1-oxide.
What is the SMILES notation for (1S,6S)-1-(2-methylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-1λ6-thia-2-azacyclohexene 1-oxide?
The canonical SMILES for (1S,6S)-1-(2-methylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-1λ6-thia-2-azacyclohexene 1-oxide is Cc1cc(C)c(C[C@@H]2CCCN=[S@@]2(=O)c2ccccc2C)c(C)c1.
What is the InChIKey of (1S,6S)-1-(2-methylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-1λ6-thia-2-azacyclohexene 1-oxide?
The InChIKey is NNKADPFGGGGENB-CYFREDJKSA-N. The full InChI is InChI=1S/C21H27NOS/c1-15-12-17(3)20(18(4)13-15)14-19-9-7-11-22-24(19,23)21-10-6-5-8-16(21)2/h5-6,8,10,12-13,19H,7,9,11,14H2,1-4H3/t19-,24-/m0/s1.
What are the key properties of (1S,6S)-1-(2-methylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-1λ6-thia-2-azacyclohexene 1-oxide?
(1S,6S)-1-(2-methylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-1λ6-thia-2-azacyclohexene 1-oxide has a molecular weight of 341.52 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-1-(2-methylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-1λ6-thia-2-azacyclohexene 1-oxide is sourced from PubChem (CID 53261478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).