2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid

C10H8BrF3O2S — CID 80996615

IUPAC2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CSc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H8BrF3O2S/c11-6-2-1-3-7(4-6)17-5-8(9(15)16)10(12,13)14/h1-4,8H,5H2,(H,15,16)
InChIKeyJVKONLOPPYIFGH-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.80
Rot. Bonds4

About 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid

2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80996615) has the molecular formula C10H8BrF3O2S and a molecular weight of 329.14 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
PubChem CID80996615
Molecular FormulaC10H8BrF3O2S
Molecular Weight329.14 g/mol
Exact Mass327.94
IUPAC Name2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CSc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H8BrF3O2S/c11-6-2-1-3-7(4-6)17-5-8(9(15)16)10(12,13)14/h1-4,8H,5H2,(H,15,16)
InChIKeyJVKONLOPPYIFGH-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid
CID 104589942
2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103371341
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80996300
2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 82841964
2-(3-bromophenyl)sulfanyl-2-fluoroacetic acid
CID 79357808
3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid
CID 80997161
1-(3-bromophenyl)sulfanylpent-4-en-2-ol
CID 66159404
[1-(3-bromophenyl)sulfanyl-6,6,6-trifluorohexan-2-yl]hydrazine
CID 105238354
1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
CID 66159590
2-(3-bromophenyl)sulfanyl-1-(3-fluorophenyl)ethanol
CID 66160966
1-(3-bromophenyl)sulfanyl-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 66160238
1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid
CID 84814036

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (CID 80996615) is 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is O=C(O)C(CSc1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is JVKONLOPPYIFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2S/c11-6-2-1-3-7(4-6)17-5-8(9(15)16)10(12,13)14/h1-4,8H,5H2,(H,15,16).
What are the key properties of 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 329.14 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80996615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).