2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetic acid

C9H8ClFO2S — CID 2219537

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C9H8ClFO2S/c10-7-2-1-3-8(11)6(7)4-14-5-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeyCCGYUPNKDSPQBG-UHFFFAOYSA-N
MW234.68 g/mol
LogP2.80
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetic acid

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetic acid (PubChem CID 2219537) has the molecular formula C9H8ClFO2S and a molecular weight of 234.68 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetic acid
PubChem CID2219537
Molecular FormulaC9H8ClFO2S
Molecular Weight234.68 g/mol
Exact Mass233.99
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C9H8ClFO2S/c10-7-2-1-3-8(11)6(7)4-14-5-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeyCCGYUPNKDSPQBG-UHFFFAOYSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(4-Chlorobenzyl)thio]acetic acid
CID 248360
2-{[(4-Fluorophenyl)methyl]sulfanyl}acetic acid
CID 776741
2-{[(3-Chlorophenyl)methyl]sulfanyl}acetic acid
CID 2115231
2-{[(2,4-Dichlorophenyl)methyl]sulfanyl}acetic acid
CID 302763
2-(((4-Chlorophenyl)(phenyl)methyl)sulfanyl)acetic acid
CID 3607383
Methyl 2-(4-chlorobenzylthio)acetate
CID 3311340
Methyl 3-(4-chlorobenzylthio)propionate
CID 4638396
3-[(2-Chlorobenzyl)sulfonyl]propanoic acid
CID 3454543
3-[(2-Chlorophenyl)methylsulfanyl]-1,1,1-trifluoropropan-2-one
CID 76313056
[(4-Chlorobenzyl)sulfonyl]acetic acid
CID 302767
3-[(2-Fluorophenyl)methylthio]propanoic acid
CID 3239663
3-[(2-Chloro-4-fluorophenyl)methylsulfanyl]propane-1,2-diol
CID 72105924

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetic acid (CID 2219537) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetic acid is O=C(O)CSCc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetic acid?
The InChIKey is CCGYUPNKDSPQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO2S/c10-7-2-1-3-8(11)6(7)4-14-5-9(12)13/h1-3H,4-5H2,(H,12,13).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetic acid?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetic acid has a molecular weight of 234.68 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetic acid is sourced from PubChem (CID 2219537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).