5-(2,4-difluorophenyl)-3,3-dimethyldithiolan-4-ol;methanamine

C12H17F2NOS2 — CID 164565468

IUPAC5-(2,4-difluorophenyl)-3,3-dimethyldithiolan-4-ol;methanamine
SMILESCC1(C)SSC(c2ccc(F)cc2F)C1O.CN
InChIInChI=1S/C11H12F2OS2.CH5N/c1-11(2)10(14)9(15-16-11)7-4-3-6(12)5-8(7)13;1-2/h3-5,9-10,14H,1-2H3;2H2,1H3
InChIKeySNVFOSHGPIMDSX-UHFFFAOYSA-N
MW293.40 g/mol
LogP3.12
Rot. Bonds1

About 5-(2,4-difluorophenyl)-3,3-dimethyldithiolan-4-ol;methanamine

5-(2,4-difluorophenyl)-3,3-dimethyldithiolan-4-ol;methanamine (PubChem CID 164565468) has the molecular formula C12H17F2NOS2 and a molecular weight of 293.40 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-3,3-dimethyldithiolan-4-ol;methanamine.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-3,3-dimethyldithiolan-4-ol;methanamine
PubChem CID164565468
Molecular FormulaC12H17F2NOS2
Molecular Weight293.40 g/mol
Exact Mass293.07
IUPAC Name5-(2,4-difluorophenyl)-3,3-dimethyldithiolan-4-ol;methanamine
SMILESCC1(C)SSC(c2ccc(F)cc2F)C1O.CN
InChIInChI=1S/C11H12F2OS2.CH5N/c1-11(2)10(14)9(15-16-11)7-4-3-6(12)5-8(7)13;1-2/h3-5,9-10,14H,1-2H3;2H2,1H3
InChIKeySNVFOSHGPIMDSX-UHFFFAOYSA-N
XLogP3.12
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-difluorophenyl)-2-methyloxiran-2-ol
CID 57033159
3-(2,4-difluorophenyl)-2-ethyl-2-methylcyclobutan-1-ol
CID 81415013
(1R,2R)-2-amino-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-ol
CID 51600890
2,4-difluoroaniline;methane
CID 155026278
2,4-difluoroaniline;hydrofluoride
CID 170944018
(2R,3R)-2-(2,4-difluorophenyl)-3-methyloxirane
CID 131874606
ethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane
CID 164565367
[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]methanamine
CID 94556815
[(1S,2R)-1-(aminomethyl)-2-(2,4-difluorophenyl)cyclopropyl]methanol
CID 95002787
1-[(2S)-2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7418795
(3R,4S)-4-(2,4-difluorophenyl)pyrrolidin-3-amine
CID 89033636
(9R,10R)-3,6-difluoro-9,10-dihydrophenanthrene-9,10-diol
CID 23635452

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-3,3-dimethyldithiolan-4-ol;methanamine?
The IUPAC name of 5-(2,4-difluorophenyl)-3,3-dimethyldithiolan-4-ol;methanamine (CID 164565468) is 5-(2,4-difluorophenyl)-3,3-dimethyldithiolan-4-ol;methanamine.
What is the SMILES notation for 5-(2,4-difluorophenyl)-3,3-dimethyldithiolan-4-ol;methanamine?
The canonical SMILES for 5-(2,4-difluorophenyl)-3,3-dimethyldithiolan-4-ol;methanamine is CC1(C)SSC(c2ccc(F)cc2F)C1O.CN.
What is the InChIKey of 5-(2,4-difluorophenyl)-3,3-dimethyldithiolan-4-ol;methanamine?
The InChIKey is SNVFOSHGPIMDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2OS2.CH5N/c1-11(2)10(14)9(15-16-11)7-4-3-6(12)5-8(7)13;1-2/h3-5,9-10,14H,1-2H3;2H2,1H3.
What are the key properties of 5-(2,4-difluorophenyl)-3,3-dimethyldithiolan-4-ol;methanamine?
5-(2,4-difluorophenyl)-3,3-dimethyldithiolan-4-ol;methanamine has a molecular weight of 293.40 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-3,3-dimethyldithiolan-4-ol;methanamine is sourced from PubChem (CID 164565468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).