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

C16H25F3IN3O4S — CID 171558131

IUPAC(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;ethane;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC.CC1(C)OC2CCOC(COSI)C2O1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C9H15IO4S.C5H4F3N3.C2H6/c1-9(2)13-6-3-4-11-7(5-12-15-10)8(6)14-9;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h6-8H,3-5H2,1-2H3;1-2H,(H2,9,11);1-2H3
InChIKeyZNBGNXPPTSQWNQ-UHFFFAOYSA-N
MW539.36 g/mol
LogP4.41
Rot. Bonds3

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

(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;ethane;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171558131) has the molecular formula C16H25F3IN3O4S and a molecular weight of 539.36 g/mol. Its IUPAC name is (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;ethane;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;ethane;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171558131
Molecular FormulaC16H25F3IN3O4S
Molecular Weight539.36 g/mol
Exact Mass539.06
IUPAC Name(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;ethane;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC.CC1(C)OC2CCOC(COSI)C2O1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C9H15IO4S.C5H4F3N3.C2H6/c1-9(2)13-6-3-4-11-7(5-12-15-10)8(6)14-9;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h6-8H,3-5H2,1-2H3;1-2H,(H2,9,11);1-2H3
InChIKeyZNBGNXPPTSQWNQ-UHFFFAOYSA-N
XLogP4.41
TPSA88.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.36
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;ethane;6-(trifluoromethyl)pyrazin-2-amine with MolForge

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Related Compounds

N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221591
N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221833
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(methylaminomethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167222143
N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 170982736
(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanamine;6-(trifluoromethyl)pyrazin-2-amine
CID 171556654
1-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]piperazine;6-(trifluoromethyl)pyrazin-2-amine
CID 171556850
N-[(3aS,4R,7aR)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556905
N-[(3aR,4S,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556999
[(3aS,4R,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]imino-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanamine
CID 171557085
N-[(3aR,4R,7S,7aR)-4-[2-(2-aminoethoxy)ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557101
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine
CID 171557162
N-[(4R,7S)-2,2-dimethyl-4-[[(3-methyloxetan-3-yl)amino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557228

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;ethane;6-(trifluoromethyl)pyrazin-2-amine (CID 171558131) is (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;ethane;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;ethane;6-(trifluoromethyl)pyrazin-2-amine is CC.CC1(C)OC2CCOC(COSI)C2O1.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;ethane;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is ZNBGNXPPTSQWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IO4S.C5H4F3N3.C2H6/c1-9(2)13-6-3-4-11-7(5-12-15-10)8(6)14-9;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h6-8H,3-5H2,1-2H3;1-2H,(H2,9,11);1-2H3.
What are the key properties of (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;ethane;6-(trifluoromethyl)pyrazin-2-amine?
(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;ethane;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 539.36 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;ethane;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171558131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).