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

C11H12ClFO2S — CID 102855510

IUPAC3-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1cccc(Cl)c1F
InChIInChI=1S/C11H12ClFO2S/c1-7(5-10(14)15)16-6-8-3-2-4-9(12)11(8)13/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyRWIBUTVMYZEXNA-UHFFFAOYSA-N
MW262.73 g/mol
LogP3.58
Rot. Bonds5

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

3-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid (PubChem CID 102855510) has the molecular formula C11H12ClFO2S and a molecular weight of 262.73 g/mol. Its IUPAC name is 3-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
PubChem CID102855510
Molecular FormulaC11H12ClFO2S
Molecular Weight262.73 g/mol
Exact Mass262.02
IUPAC Name3-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1cccc(Cl)c1F
InChIInChI=1S/C11H12ClFO2S/c1-7(5-10(14)15)16-6-8-3-2-4-9(12)11(8)13/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyRWIBUTVMYZEXNA-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-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid
CID 102615126
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 114847719
3-[(2-chloro-3-pyridinyl)methylsulfanyl]butanoic acid
CID 66138944
3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid
CID 66138963
(2R)-2-amino-3-[(3-chloro-2-fluorophenyl)methylsulfanyl]propanoic acid
CID 102846920
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 66138492
3-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]butanoic acid
CID 81262400
4-amino-3-(3-chloro-2-fluorophenyl)pentanoic acid
CID 114489141
4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one
CID 102865298
5-amino-1-(3-chloro-2-fluorophenyl)-4-methylpentan-2-one
CID 102865240
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133
3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid
CID 66136486

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid (CID 102855510) is 3-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid is CC(CC(=O)O)SCc1cccc(Cl)c1F.
What is the InChIKey of 3-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid?
The InChIKey is RWIBUTVMYZEXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2S/c1-7(5-10(14)15)16-6-8-3-2-4-9(12)11(8)13/h2-4,7H,5-6H2,1H3,(H,14,15).
What are the key properties of 3-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid?
3-[(3-chloro-2-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-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 102855510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).