2-fluoro-6-propan-2-ylsulfanylbenzoic acid

C10H11FO2S — CID 79511248

IUPAC2-fluoro-6-propan-2-ylsulfanylbenzoic acid
SMILESCC(C)Sc1cccc(F)c1C(=O)O
InChIInChI=1S/C10H11FO2S/c1-6(2)14-8-5-3-4-7(11)9(8)10(12)13/h3-6H,1-2H3,(H,12,13)
InChIKeySHRFIMBTTHFDKB-UHFFFAOYSA-N
MW214.26 g/mol
LogP3.02
Rot. Bonds3

About 2-fluoro-6-propan-2-ylsulfanylbenzoic acid

2-fluoro-6-propan-2-ylsulfanylbenzoic acid (PubChem CID 79511248) has the molecular formula C10H11FO2S and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-fluoro-6-propan-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-6-propan-2-ylsulfanylbenzoic acid
PubChem CID79511248
Molecular FormulaC10H11FO2S
Molecular Weight214.26 g/mol
Exact Mass214.05
IUPAC Name2-fluoro-6-propan-2-ylsulfanylbenzoic acid
SMILESCC(C)Sc1cccc(F)c1C(=O)O
InChIInChI=1S/C10H11FO2S/c1-6(2)14-8-5-3-4-7(11)9(8)10(12)13/h3-6H,1-2H3,(H,12,13)
InChIKeySHRFIMBTTHFDKB-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-propan-2-ylsulfanylbenzoic acid?
The IUPAC name of 2-fluoro-6-propan-2-ylsulfanylbenzoic acid (CID 79511248) is 2-fluoro-6-propan-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 2-fluoro-6-propan-2-ylsulfanylbenzoic acid?
The canonical SMILES for 2-fluoro-6-propan-2-ylsulfanylbenzoic acid is CC(C)Sc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-propan-2-ylsulfanylbenzoic acid?
The InChIKey is SHRFIMBTTHFDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2S/c1-6(2)14-8-5-3-4-7(11)9(8)10(12)13/h3-6H,1-2H3,(H,12,13).
What are the key properties of 2-fluoro-6-propan-2-ylsulfanylbenzoic acid?
2-fluoro-6-propan-2-ylsulfanylbenzoic acid has a molecular weight of 214.26 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-propan-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 79511248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).