2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;6-(trifluoromethyl)pyrazin-2-amine

C21H26F3N3O4S — CID 171558559

IUPAC2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;6-(trifluoromethyl)pyrazin-2-amine
SMILESCc1ccc(SOCC2OCCC3OC(C)(C)OC23)cc1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C16H22O4S.C5H4F3N3/c1-11-4-6-12(7-5-11)21-18-10-14-15-13(8-9-17-14)19-16(2,3)20-15;6-5(7,8)3-1-10-2-4(9)11-3/h4-7,13-15H,8-10H2,1-3H3;1-2H,(H2,9,11)
InChIKeyUJRQIQNAWHUBLF-UHFFFAOYSA-N
MW473.52 g/mol
LogP4.41
Rot. Bonds4

About 2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;6-(trifluoromethyl)pyrazin-2-amine

2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171558559) has the molecular formula C21H26F3N3O4S and a molecular weight of 473.52 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171558559
Molecular FormulaC21H26F3N3O4S
Molecular Weight473.52 g/mol
Exact Mass473.16
IUPAC Name2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;6-(trifluoromethyl)pyrazin-2-amine
SMILESCc1ccc(SOCC2OCCC3OC(C)(C)OC23)cc1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C16H22O4S.C5H4F3N3/c1-11-4-6-12(7-5-11)21-18-10-14-15-13(8-9-17-14)19-16(2,3)20-15;6-5(7,8)3-1-10-2-4(9)11-3/h4-7,13-15H,8-10H2,1-3H3;1-2H,(H2,9,11)
InChIKeyUJRQIQNAWHUBLF-UHFFFAOYSA-N
XLogP4.41
TPSA88.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate
CID 170982759
1-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-N-phenylsulfanylmethanamine;6-(trifluoromethyl)pyrazin-2-amine
CID 171557402
2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 171558696

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;6-(trifluoromethyl)pyrazin-2-amine (CID 171558559) is 2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;6-(trifluoromethyl)pyrazin-2-amine is Cc1ccc(SOCC2OCCC3OC(C)(C)OC23)cc1.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of 2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is UJRQIQNAWHUBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S.C5H4F3N3/c1-11-4-6-12(7-5-11)21-18-10-14-15-13(8-9-17-14)19-16(2,3)20-15;6-5(7,8)3-1-10-2-4(9)11-3/h4-7,13-15H,8-10H2,1-3H3;1-2H,(H2,9,11).
What are the key properties of 2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;6-(trifluoromethyl)pyrazin-2-amine?
2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 473.52 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(4-methylphenyl)sulfanyloxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171558559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).