2-(benzylsulfanylmethyl)-3,3,3-trifluoropropanoic acid

C11H11F3O2S — CID 3144700

IUPAC2-(benzylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CSCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O2S/c12-11(13,14)9(10(15)16)7-17-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
InChIKeyORMULBWPTCFDNC-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.18
Rot. Bonds5

About 2-(benzylsulfanylmethyl)-3,3,3-trifluoropropanoic acid

2-(benzylsulfanylmethyl)-3,3,3-trifluoropropanoic acid (PubChem CID 3144700) has the molecular formula C11H11F3O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is 2-(benzylsulfanylmethyl)-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-(benzylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
PubChem CID3144700
Molecular FormulaC11H11F3O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Name2-(benzylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CSCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O2S/c12-11(13,14)9(10(15)16)7-17-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
InChIKeyORMULBWPTCFDNC-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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
2-[[3-(Trifluoromethyl)phenyl]thio]acetic acid
CID 2801046
((Phenylthioxomethyl)thio)acetic acid
CID 70336
3-((4-Methylphenyl)thio)propionic acid
CID 83694
Methyl 3-(benzylthio)propionate
CID 220052
3-(Benzylthio)-propionic acid
CID 221428
2-{[(4-Methylphenyl)methyl]sulfanyl}acetic acid
CID 776738
3-[2-Carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid
CID 14097581

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylmethyl)-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-(benzylsulfanylmethyl)-3,3,3-trifluoropropanoic acid (CID 3144700) is 2-(benzylsulfanylmethyl)-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-(benzylsulfanylmethyl)-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-(benzylsulfanylmethyl)-3,3,3-trifluoropropanoic acid is O=C(O)C(CSCc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-(benzylsulfanylmethyl)-3,3,3-trifluoropropanoic acid?
The InChIKey is ORMULBWPTCFDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2S/c12-11(13,14)9(10(15)16)7-17-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16).
What are the key properties of 2-(benzylsulfanylmethyl)-3,3,3-trifluoropropanoic acid?
2-(benzylsulfanylmethyl)-3,3,3-trifluoropropanoic acid has a molecular weight of 264.27 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethyl)-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 3144700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).