S-[4-[4-(difluoromethyl)-2-fluorophenyl]-2-methylpentan-2-yl]thiohydroxylamine

C13H18F3NS — CID 174830593

IUPACS-[4-[4-(difluoromethyl)-2-fluorophenyl]-2-methylpentan-2-yl]thiohydroxylamine
SMILESCC(CC(C)(C)SN)c1ccc(C(F)F)cc1F
InChIInChI=1S/C13H18F3NS/c1-8(7-13(2,3)18-17)10-5-4-9(12(15)16)6-11(10)14/h4-6,8,12H,7,17H2,1-3H3
InChIKeyIJXBGFZSEVGCPJ-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.64
Rot. Bonds5

About S-[4-[4-(difluoromethyl)-2-fluorophenyl]-2-methylpentan-2-yl]thiohydroxylamine

S-[4-[4-(difluoromethyl)-2-fluorophenyl]-2-methylpentan-2-yl]thiohydroxylamine (PubChem CID 174830593) has the molecular formula C13H18F3NS and a molecular weight of 277.36 g/mol. Its IUPAC name is S-[4-[4-(difluoromethyl)-2-fluorophenyl]-2-methylpentan-2-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[4-(difluoromethyl)-2-fluorophenyl]-2-methylpentan-2-yl]thiohydroxylamine
PubChem CID174830593
Molecular FormulaC13H18F3NS
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC NameS-[4-[4-(difluoromethyl)-2-fluorophenyl]-2-methylpentan-2-yl]thiohydroxylamine
SMILESCC(CC(C)(C)SN)c1ccc(C(F)F)cc1F
InChIInChI=1S/C13H18F3NS/c1-8(7-13(2,3)18-17)10-5-4-9(12(15)16)6-11(10)14/h4-6,8,12H,7,17H2,1-3H3
InChIKeyIJXBGFZSEVGCPJ-UHFFFAOYSA-N
XLogP4.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethyl)-2-fluoro-1-propan-2-ylbenzene
CID 139295380
(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propan-1-amine
CID 131406912
(4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide
CID 140876931
2-amino-1-[4-(difluoromethyl)-3-fluorophenyl]propan-1-ol
CID 84684485
1-(2-fluoro-4-propan-2-ylphenyl)ethanamine
CID 131378718
2-(3-fluoro-4-pentan-3-ylphenyl)propan-1-amine
CID 117320877
5-(difluoromethyl)-2-(1-hydroxypropan-2-yl)phenol
CID 117290732
(1S)-1-[4-(difluoromethyl)-3-fluorophenyl]-2,2,2-trifluoroethanamine
CID 66511140
(2R)-2-amino-2-[5-(difluoromethyl)-2-fluorophenyl]ethanol
CID 66514200
1-[5-(difluoromethyl)-2-fluorophenyl]propan-2-amine
CID 117291412
3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid
CID 84695361
1-(3-fluoro-4-pentan-3-ylphenyl)ethanamine
CID 83834604

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-(difluoromethyl)-2-fluorophenyl]-2-methylpentan-2-yl]thiohydroxylamine?
The IUPAC name of S-[4-[4-(difluoromethyl)-2-fluorophenyl]-2-methylpentan-2-yl]thiohydroxylamine (CID 174830593) is S-[4-[4-(difluoromethyl)-2-fluorophenyl]-2-methylpentan-2-yl]thiohydroxylamine.
What is the SMILES notation for S-[4-[4-(difluoromethyl)-2-fluorophenyl]-2-methylpentan-2-yl]thiohydroxylamine?
The canonical SMILES for S-[4-[4-(difluoromethyl)-2-fluorophenyl]-2-methylpentan-2-yl]thiohydroxylamine is CC(CC(C)(C)SN)c1ccc(C(F)F)cc1F.
What is the InChIKey of S-[4-[4-(difluoromethyl)-2-fluorophenyl]-2-methylpentan-2-yl]thiohydroxylamine?
The InChIKey is IJXBGFZSEVGCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-8(7-13(2,3)18-17)10-5-4-9(12(15)16)6-11(10)14/h4-6,8,12H,7,17H2,1-3H3.
What are the key properties of S-[4-[4-(difluoromethyl)-2-fluorophenyl]-2-methylpentan-2-yl]thiohydroxylamine?
S-[4-[4-(difluoromethyl)-2-fluorophenyl]-2-methylpentan-2-yl]thiohydroxylamine has a molecular weight of 277.36 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-(difluoromethyl)-2-fluorophenyl]-2-methylpentan-2-yl]thiohydroxylamine is sourced from PubChem (CID 174830593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).