2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid

C10H10ClFO2S — CID 103037737

IUPAC2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid
SMILESCC(SCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H10ClFO2S/c1-6(10(13)14)15-5-7-2-3-9(12)8(11)4-7/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyDPJDQRBYLAFQNZ-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.19
Rot. Bonds4

About 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid

2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid (PubChem CID 103037737) has the molecular formula C10H10ClFO2S and a molecular weight of 248.71 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid
PubChem CID103037737
Molecular FormulaC10H10ClFO2S
Molecular Weight248.71 g/mol
Exact Mass248.01
IUPAC Name2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid
SMILESCC(SCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H10ClFO2S/c1-6(10(13)14)15-5-7-2-3-9(12)8(11)4-7/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyDPJDQRBYLAFQNZ-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one
CID 103042495
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid
CID 93303357
2-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 24706071
2-chloro-4-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene
CID 103042472
3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid
CID 82918744
methyl 2-amino-3-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoate
CID 103038131
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765
2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid
CID 64669963

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid (CID 103037737) is 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid is CC(SCc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid?
The InChIKey is DPJDQRBYLAFQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO2S/c1-6(10(13)14)15-5-7-2-3-9(12)8(11)4-7/h2-4,6H,5H2,1H3,(H,13,14).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid?
2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid has a molecular weight of 248.71 g/mol, XLogP of 3.19, 4 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)methylsulfanyl]propanoic acid is sourced from PubChem (CID 103037737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).