[[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate

C17H21F3O4S — CID 134916301

IUPAC[[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate
SMILESCC[C@H]1OC(C)(C)O[C@@H]1C(OC(=O)C(F)(F)F)Sc1ccc(C)cc1
InChIInChI=1S/C17H21F3O4S/c1-5-12-13(24-16(3,4)23-12)14(22-15(21)17(18,19)20)25-11-8-6-10(2)7-9-11/h6-9,12-14H,5H2,1-4H3/t12-,13+,14?/m1/s1
InChIKeyNYFKMJNGVNBXCI-AMIUJLCOSA-N
MW378.41 g/mol
LogP4.45
Rot. Bonds5

About [[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate

[[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate (PubChem CID 134916301) has the molecular formula C17H21F3O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is [[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate
PubChem CID134916301
Molecular FormulaC17H21F3O4S
Molecular Weight378.41 g/mol
Exact Mass378.11
IUPAC Name[[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate
SMILESCC[C@H]1OC(C)(C)O[C@@H]1C(OC(=O)C(F)(F)F)Sc1ccc(C)cc1
InChIInChI=1S/C17H21F3O4S/c1-5-12-13(24-16(3,4)23-12)14(22-15(21)17(18,19)20)25-11-8-6-10(2)7-9-11/h6-9,12-14H,5H2,1-4H3/t12-,13+,14?/m1/s1
InChIKeyNYFKMJNGVNBXCI-AMIUJLCOSA-N
XLogP4.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol
CID 46875262
(4-Trifluoromethyl-phenylsulfanyl)-acetic acid ethyl ester
CID 58198439
[(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135024110
Jxvgzykzvwoheq-kolcdficsa-
CID 10881933
(4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10934699
(4S,5R)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10967764
(4R,5S)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
CID 11045625
4-trifluoromethylphenyl 2,3,4-tri-O-acetyl-1,5-dithio-beta-D-xylopyranoside
CID 14795341
2-trifluoromethylphenyl 2,3,4-tri-O-acetyl-1,5-dithio-beta-D-xylopyranoside
CID 14795357
8-[4-(Trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane
CID 69192341
4-[4-(Fluoromethyl)phenyl]sulfanyl-1,3-dioxolan-2-one
CID 85808575
4-Fluoro-4-(4-methylphenyl)sulfanyl-1,3-dioxolan-2-one
CID 85808579

Frequently Asked Questions

What is the IUPAC name of [[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate (CID 134916301) is [[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate is CC[C@H]1OC(C)(C)O[C@@H]1C(OC(=O)C(F)(F)F)Sc1ccc(C)cc1.
What is the InChIKey of [[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate?
The InChIKey is NYFKMJNGVNBXCI-AMIUJLCOSA-N. The full InChI is InChI=1S/C17H21F3O4S/c1-5-12-13(24-16(3,4)23-12)14(22-15(21)17(18,19)20)25-11-8-6-10(2)7-9-11/h6-9,12-14H,5H2,1-4H3/t12-,13+,14?/m1/s1.
What are the key properties of [[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate?
[[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate has a molecular weight of 378.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134916301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).