2-(3-chloro-4-fluorophenyl)sulfanylacetic acid

C8H6ClFO2S — CID 16775980

IUPAC2-(3-chloro-4-fluorophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H6ClFO2S/c9-6-3-5(1-2-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKeyXNIGFELNHLMWQJ-UHFFFAOYSA-N
MW220.65 g/mol
LogP2.66
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)sulfanylacetic acid

2-(3-chloro-4-fluorophenyl)sulfanylacetic acid (PubChem CID 16775980) has the molecular formula C8H6ClFO2S and a molecular weight of 220.65 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)sulfanylacetic acid
PubChem CID16775980
Molecular FormulaC8H6ClFO2S
Molecular Weight220.65 g/mol
Exact Mass219.98
IUPAC Name2-(3-chloro-4-fluorophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H6ClFO2S/c9-6-3-5(1-2-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKeyXNIGFELNHLMWQJ-UHFFFAOYSA-N
XLogP2.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-((4-Chlorophenyl)sulfanyl)acetic acid
CID 55471
Acetic acid, 2-[(2,5-dichlorophenyl)thio]-
CID 60049
o-Chlorophenyl thioacetic acid
CID 29153
3-[(4-Chlorophenyl)sulfanyl]propanoic acid
CID 237756
2-(4-Chlorobenzenesulfonyl)acetic acid
CID 55680
2-[(4-Fluorophenyl)sulfanyl]acetic acid
CID 736197
Methyl 2-(4-chlorophenylthio)acetate
CID 246210
2-[(4-Chlorophenyl)sulfanyl]propanoic acid
CID 2757870
3-((2-Chlorophenyl)sulfanyl)propanoic acid
CID 2380457
2-(3-Chlorobenzenesulfonyl)acetic acid
CID 23047945
3-(3-Chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 66465192
2-((3-Fluorophenyl)thio)acetic acid
CID 23423127

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)sulfanylacetic acid?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)sulfanylacetic acid (CID 16775980) is 2-(3-chloro-4-fluorophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)sulfanylacetic acid is O=C(O)CSc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)sulfanylacetic acid?
The InChIKey is XNIGFELNHLMWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO2S/c9-6-3-5(1-2-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12).
What are the key properties of 2-(3-chloro-4-fluorophenyl)sulfanylacetic acid?
2-(3-chloro-4-fluorophenyl)sulfanylacetic acid has a molecular weight of 220.65 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)sulfanylacetic acid is sourced from PubChem (CID 16775980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).