4-[6-(2,4-dichlorophenyl)hexylsulfanyl]butanoic acid

C16H22Cl2O2S — CID 10689120

IUPAC4-[6-(2,4-dichlorophenyl)hexylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCCCCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H22Cl2O2S/c17-14-9-8-13(15(18)12-14)6-3-1-2-4-10-21-11-5-7-16(19)20/h8-9,12H,1-7,10-11H2,(H,19,20)
InChIKeyMULKPOLTBSDJDV-UHFFFAOYSA-N
MW349.32 g/mol
LogP5.69
Rot. Bonds11

About 4-[6-(2,4-dichlorophenyl)hexylsulfanyl]butanoic acid

4-[6-(2,4-dichlorophenyl)hexylsulfanyl]butanoic acid (PubChem CID 10689120) has the molecular formula C16H22Cl2O2S and a molecular weight of 349.32 g/mol. Its IUPAC name is 4-[6-(2,4-dichlorophenyl)hexylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[6-(2,4-dichlorophenyl)hexylsulfanyl]butanoic acid
PubChem CID10689120
Molecular FormulaC16H22Cl2O2S
Molecular Weight349.32 g/mol
Exact Mass348.07
IUPAC Name4-[6-(2,4-dichlorophenyl)hexylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCCCCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H22Cl2O2S/c17-14-9-8-13(15(18)12-14)6-3-1-2-4-10-21-11-5-7-16(19)20/h8-9,12H,1-7,10-11H2,(H,19,20)
InChIKeyMULKPOLTBSDJDV-UHFFFAOYSA-N
XLogP5.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.32
LogP ≤ 55.69
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 4-[6-(2,4-dichlorophenyl)hexylsulfanyl]butanoic acid?
The IUPAC name of 4-[6-(2,4-dichlorophenyl)hexylsulfanyl]butanoic acid (CID 10689120) is 4-[6-(2,4-dichlorophenyl)hexylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[6-(2,4-dichlorophenyl)hexylsulfanyl]butanoic acid?
The canonical SMILES for 4-[6-(2,4-dichlorophenyl)hexylsulfanyl]butanoic acid is O=C(O)CCCSCCCCCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[6-(2,4-dichlorophenyl)hexylsulfanyl]butanoic acid?
The InChIKey is MULKPOLTBSDJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2O2S/c17-14-9-8-13(15(18)12-14)6-3-1-2-4-10-21-11-5-7-16(19)20/h8-9,12H,1-7,10-11H2,(H,19,20).
What are the key properties of 4-[6-(2,4-dichlorophenyl)hexylsulfanyl]butanoic acid?
4-[6-(2,4-dichlorophenyl)hexylsulfanyl]butanoic acid has a molecular weight of 349.32 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,4-dichlorophenyl)hexylsulfanyl]butanoic acid is sourced from PubChem (CID 10689120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).