(2S,4S)-4-methyl-2-(trifluoromethylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide

C5H8F3O3PS — CID 23416371

IUPAC(2S,4S)-4-methyl-2-(trifluoromethylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC[C@H]1CCO[P@](=O)(SC(F)(F)F)O1
InChIInChI=1S/C5H8F3O3PS/c1-4-2-3-10-12(9,11-4)13-5(6,7)8/h4H,2-3H2,1H3/t4-,12-/m0/s1
InChIKeyGNFFAIXXFZFZKB-GPWCVORUSA-N
MW236.15 g/mol
LogP3.17
Rot. Bonds1

About (2S,4S)-4-methyl-2-(trifluoromethylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide

(2S,4S)-4-methyl-2-(trifluoromethylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 23416371) has the molecular formula C5H8F3O3PS and a molecular weight of 236.15 g/mol. Its IUPAC name is (2S,4S)-4-methyl-2-(trifluoromethylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name(2S,4S)-4-methyl-2-(trifluoromethylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID23416371
Molecular FormulaC5H8F3O3PS
Molecular Weight236.15 g/mol
Exact Mass235.99
IUPAC Name(2S,4S)-4-methyl-2-(trifluoromethylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC[C@H]1CCO[P@](=O)(SC(F)(F)F)O1
InChIInChI=1S/C5H8F3O3PS/c1-4-2-3-10-12(9,11-4)13-5(6,7)8/h4H,2-3H2,1H3/t4-,12-/m0/s1
InChIKeyGNFFAIXXFZFZKB-GPWCVORUSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4S)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl] thiohypochlorite
CID 12654512
4-methyl-2-methylselanyl-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 13204288
(2R,4R)-2-bromo-4-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 23419061
2-ethyl-4-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 58422993
(4S)-4-methyl-2-oxido-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
CID 23416384
4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]oxetan-2-one
CID 20501260
(1R,9S)-11-[2-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 10500484
2-fluoro-4,6-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 12729221
4-[2-(diethylamino)-4-methyl-1,3,2λ5-dioxaphosphinan-2-ylidene]butan-2-one
CID 23263743
2-hydroxy-4-propan-2-yl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 20528587
4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol
CID 28887382
(2R,6S)-2-buta-1,2-dienyl-3-tert-butyl-6-methyl-1,3,2λ5-oxazaphosphinane 2-oxide
CID 71546863

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methyl-2-(trifluoromethylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of (2S,4S)-4-methyl-2-(trifluoromethylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide (CID 23416371) is (2S,4S)-4-methyl-2-(trifluoromethylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for (2S,4S)-4-methyl-2-(trifluoromethylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for (2S,4S)-4-methyl-2-(trifluoromethylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide is C[C@H]1CCO[P@](=O)(SC(F)(F)F)O1.
What is the InChIKey of (2S,4S)-4-methyl-2-(trifluoromethylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is GNFFAIXXFZFZKB-GPWCVORUSA-N. The full InChI is InChI=1S/C5H8F3O3PS/c1-4-2-3-10-12(9,11-4)13-5(6,7)8/h4H,2-3H2,1H3/t4-,12-/m0/s1.
What are the key properties of (2S,4S)-4-methyl-2-(trifluoromethylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide?
(2S,4S)-4-methyl-2-(trifluoromethylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 236.15 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methyl-2-(trifluoromethylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 23416371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).