3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid

C11H12ClFO2S — CID 102615126

IUPAC3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1cc(F)ccc1Cl
InChIInChI=1S/C11H12ClFO2S/c1-7(4-11(14)15)16-6-8-5-9(13)2-3-10(8)12/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeyFZGUGMPRTXZLFY-UHFFFAOYSA-N
MW262.73 g/mol
LogP3.58
Rot. Bonds5

About 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid

3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid (PubChem CID 102615126) has the molecular formula C11H12ClFO2S and a molecular weight of 262.73 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid
PubChem CID102615126
Molecular FormulaC11H12ClFO2S
Molecular Weight262.73 g/mol
Exact Mass262.02
IUPAC Name3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1cc(F)ccc1Cl
InChIInChI=1S/C11H12ClFO2S/c1-7(4-11(14)15)16-6-8-5-9(13)2-3-10(8)12/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeyFZGUGMPRTXZLFY-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.73
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid
CID 66138963
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 66138492
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 114847719
1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene
CID 102622034
3-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 102855510
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 102615124
3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 66136471
4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid
CID 107908994
1-(2-chloro-5-fluorophenyl)-2-methylpropan-1-one
CID 105394181
3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid
CID 82918744
3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid
CID 66138944
(2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443722

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid (CID 102615126) is 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid is CC(CC(=O)O)SCc1cc(F)ccc1Cl.
What is the InChIKey of 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid?
The InChIKey is FZGUGMPRTXZLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2S/c1-7(4-11(14)15)16-6-8-5-9(13)2-3-10(8)12/h2-3,5,7H,4,6H2,1H3,(H,14,15).
What are the key properties of 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid?
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid has a molecular weight of 262.73 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 102615126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).