[benzyl-methyl-(methylsulfanylmethyl)-λ4-sulfanyl] 2,2,2-trifluoroacetate

C12H15F3O2S2 — CID 12546959

IUPAC[benzyl-methyl-(methylsulfanylmethyl)-λ4-sulfanyl] 2,2,2-trifluoroacetate
SMILESCSCS(C)(Cc1ccccc1)OC(=O)C(F)(F)F
InChIInChI=1S/C12H15F3O2S2/c1-18-9-19(2,17-11(16)12(13,14)15)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyHGIFBTPXLJWSIH-UHFFFAOYSA-N
MW312.38 g/mol
LogP3.96
Rot. Bonds5

About [benzyl-methyl-(methylsulfanylmethyl)-λ4-sulfanyl] 2,2,2-trifluoroacetate

[benzyl-methyl-(methylsulfanylmethyl)-λ4-sulfanyl] 2,2,2-trifluoroacetate (PubChem CID 12546959) has the molecular formula C12H15F3O2S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is [benzyl-methyl-(methylsulfanylmethyl)-λ4-sulfanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[benzyl-methyl-(methylsulfanylmethyl)-λ4-sulfanyl] 2,2,2-trifluoroacetate
PubChem CID12546959
Molecular FormulaC12H15F3O2S2
Molecular Weight312.38 g/mol
Exact Mass312.05
IUPAC Name[benzyl-methyl-(methylsulfanylmethyl)-λ4-sulfanyl] 2,2,2-trifluoroacetate
SMILESCSCS(C)(Cc1ccccc1)OC(=O)C(F)(F)F
InChIInChI=1S/C12H15F3O2S2/c1-18-9-19(2,17-11(16)12(13,14)15)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyHGIFBTPXLJWSIH-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Styrylthio)Acetic Acid
CID 5474136
2-((Phenylmethyl)thio)acetic acid
CID 66897
2-(Benzylsulfanyl)propanoic acid
CID 270959
2-((2-Phenylethyl)sulfanyl)acetic acid
CID 292540
1,1,1-Trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
CID 44569911
((Phenylthioxomethyl)thio)acetic acid
CID 70336
[(4-Methylbenzyl)thio]acetic acid
CID 776738
2-(3-Phenylpropanethioylsulfanyl)acetic acid
CID 19858464
Acetic acid, [[(4-methylphenyl)thioxomethyl]thio]-
CID 584927
Methyl 3-(benzylthio)propionate
CID 220052
2-{[(4-Fluorophenyl)methyl]sulfanyl}acetic acid
CID 776741
2-((Phenylcarbonothioyl)thio)propanoic acid
CID 44588047

Frequently Asked Questions

What is the IUPAC name of [benzyl-methyl-(methylsulfanylmethyl)-λ4-sulfanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [benzyl-methyl-(methylsulfanylmethyl)-λ4-sulfanyl] 2,2,2-trifluoroacetate (CID 12546959) is [benzyl-methyl-(methylsulfanylmethyl)-λ4-sulfanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [benzyl-methyl-(methylsulfanylmethyl)-λ4-sulfanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [benzyl-methyl-(methylsulfanylmethyl)-λ4-sulfanyl] 2,2,2-trifluoroacetate is CSCS(C)(Cc1ccccc1)OC(=O)C(F)(F)F.
What is the InChIKey of [benzyl-methyl-(methylsulfanylmethyl)-λ4-sulfanyl] 2,2,2-trifluoroacetate?
The InChIKey is HGIFBTPXLJWSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2S2/c1-18-9-19(2,17-11(16)12(13,14)15)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of [benzyl-methyl-(methylsulfanylmethyl)-λ4-sulfanyl] 2,2,2-trifluoroacetate?
[benzyl-methyl-(methylsulfanylmethyl)-λ4-sulfanyl] 2,2,2-trifluoroacetate has a molecular weight of 312.38 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl-methyl-(methylsulfanylmethyl)-λ4-sulfanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 12546959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).