[(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate

C15H12F6O2S2 — CID 154712955

IUPAC[(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(S[C@]2(C(F)(F)F)CC(OC(=O)C(F)(F)F)C=CS2)cc1
InChIInChI=1S/C15H12F6O2S2/c1-9-2-4-11(5-3-9)25-13(15(19,20)21)8-10(6-7-24-13)23-12(22)14(16,17)18/h2-7,10H,8H2,1H3/t10?,13-/m0/s1
InChIKeyNAIRKTPBPLBBHU-HQVZTVAUSA-N
MW402.38 g/mol
LogP5.47
Rot. Bonds3

About [(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate

[(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate (PubChem CID 154712955) has the molecular formula C15H12F6O2S2 and a molecular weight of 402.38 g/mol. Its IUPAC name is [(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate
PubChem CID154712955
Molecular FormulaC15H12F6O2S2
Molecular Weight402.38 g/mol
Exact Mass402.02
IUPAC Name[(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(S[C@]2(C(F)(F)F)CC(OC(=O)C(F)(F)F)C=CS2)cc1
InChIInChI=1S/C15H12F6O2S2/c1-9-2-4-11(5-3-9)25-13(15(19,20)21)8-10(6-7-24-13)23-12(22)14(16,17)18/h2-7,10H,8H2,1H3/t10?,13-/m0/s1
InChIKeyNAIRKTPBPLBBHU-HQVZTVAUSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.38
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

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Jxvgzykzvwoheq-kolcdficsa-
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(4S,5R)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
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(4R,5S)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
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ethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate
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Ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate
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Difluoro-p-tolylsulfanyl-acetic acid ethyl ester
CID 10514554

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate (CID 154712955) is [(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate is Cc1ccc(S[C@]2(C(F)(F)F)CC(OC(=O)C(F)(F)F)C=CS2)cc1.
What is the InChIKey of [(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is NAIRKTPBPLBBHU-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H12F6O2S2/c1-9-2-4-11(5-3-9)25-13(15(19,20)21)8-10(6-7-24-13)23-12(22)14(16,17)18/h2-7,10H,8H2,1H3/t10?,13-/m0/s1.
What are the key properties of [(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate?
[(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 402.38 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 154712955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).