5-[(4-chloro-2-fluorophenyl)methylsulfanyl]pentanoic acid

C12H14ClFO2S — CID 117097958

IUPAC5-[(4-chloro-2-fluorophenyl)methylsulfanyl]pentanoic acid
SMILESO=C(O)CCCCSCc1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFO2S/c13-10-5-4-9(11(14)7-10)8-17-6-2-1-3-12(15)16/h4-5,7H,1-3,6,8H2,(H,15,16)
InChIKeyLEMDBPXHTPFSFF-UHFFFAOYSA-N
MW276.76 g/mol
LogP3.97
Rot. Bonds7

About 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]pentanoic acid

5-[(4-chloro-2-fluorophenyl)methylsulfanyl]pentanoic acid (PubChem CID 117097958) has the molecular formula C12H14ClFO2S and a molecular weight of 276.76 g/mol. Its IUPAC name is 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]pentanoic acid.

Molecular Properties

Compound Name5-[(4-chloro-2-fluorophenyl)methylsulfanyl]pentanoic acid
PubChem CID117097958
Molecular FormulaC12H14ClFO2S
Molecular Weight276.76 g/mol
Exact Mass276.04
IUPAC Name5-[(4-chloro-2-fluorophenyl)methylsulfanyl]pentanoic acid
SMILESO=C(O)CCCCSCc1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFO2S/c13-10-5-4-9(11(14)7-10)8-17-6-2-1-3-12(15)16/h4-5,7H,1-3,6,8H2,(H,15,16)
InChIKeyLEMDBPXHTPFSFF-UHFFFAOYSA-N
XLogP3.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]pentanoic acid?
The IUPAC name of 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]pentanoic acid (CID 117097958) is 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]pentanoic acid.
What is the SMILES notation for 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]pentanoic acid?
The canonical SMILES for 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]pentanoic acid is O=C(O)CCCCSCc1ccc(Cl)cc1F.
What is the InChIKey of 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]pentanoic acid?
The InChIKey is LEMDBPXHTPFSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2S/c13-10-5-4-9(11(14)7-10)8-17-6-2-1-3-12(15)16/h4-5,7H,1-3,6,8H2,(H,15,16).
What are the key properties of 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]pentanoic acid?
5-[(4-chloro-2-fluorophenyl)methylsulfanyl]pentanoic acid has a molecular weight of 276.76 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]pentanoic acid is sourced from PubChem (CID 117097958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).