2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid

C9H7F3O2S2 — CID 177144720

IUPAC2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid
SMILESCSc1ccc(SC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C9H7F3O2S2/c1-15-7-3-2-5(16-9(10,11)12)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)
InChIKeyLUWSUWBCAFQRPJ-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.72
Rot. Bonds3

About 2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid

2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid (PubChem CID 177144720) has the molecular formula C9H7F3O2S2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid
PubChem CID177144720
Molecular FormulaC9H7F3O2S2
Molecular Weight268.28 g/mol
Exact Mass267.98
IUPAC Name2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid
SMILESCSc1ccc(SC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C9H7F3O2S2/c1-15-7-3-2-5(16-9(10,11)12)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)
InChIKeyLUWSUWBCAFQRPJ-UHFFFAOYSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 166641186
2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid
CID 150601474
4-tert-butylsulfanylphthalic acid
CID 59058010
1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640837
3-acetyl-4-methylsulfanylbenzoic acid
CID 22745163
2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid
CID 23586491
1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one
CID 166641924
3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649969
(4-fluorophenyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 3021172
ethane;2-hydroxy-5-methylsulfanylbenzoic acid
CID 142393561
4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid
CID 79554205
(E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid
CID 170873008

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid?
The IUPAC name of 2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid (CID 177144720) is 2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid?
The canonical SMILES for 2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid is CSc1ccc(SC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid?
The InChIKey is LUWSUWBCAFQRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2S2/c1-15-7-3-2-5(16-9(10,11)12)4-6(7)8(13)14/h2-4H,1H3,(H,13,14).
What are the key properties of 2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid?
2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid has a molecular weight of 268.28 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid is sourced from PubChem (CID 177144720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).