2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid

C11H13ClO3S — CID 43242208

IUPAC2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid
SMILESO=C(O)CSCCCOc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO3S/c12-9-2-4-10(5-3-9)15-6-1-7-16-8-11(13)14/h2-5H,1,6-8H2,(H,13,14)
InChIKeyUXLZVJORXFETNA-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.93
Rot. Bonds7

About 2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid

2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid (PubChem CID 43242208) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid
PubChem CID43242208
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid
SMILESO=C(O)CSCCCOc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO3S/c12-9-2-4-10(5-3-9)15-6-1-7-16-8-11(13)14/h2-5H,1,6-8H2,(H,13,14)
InChIKeyUXLZVJORXFETNA-UHFFFAOYSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-fluorophenoxy)ethylsulfanyl]acetic acid
CID 43237542
4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
CID 23009893
2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 24574595
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7731773
1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene
CID 121001040
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
2-[4-[2-(4-chlorophenoxy)ethylsulfanyl]phenyl]acetic acid
CID 64928357
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 24574607
6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid
CID 61304899
4-[3-(4-chlorophenoxy)propylsulfanyl]phenol
CID 54910973

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid (CID 43242208) is 2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid is O=C(O)CSCCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid?
The InChIKey is UXLZVJORXFETNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c12-9-2-4-10(5-3-9)15-6-1-7-16-8-11(13)14/h2-5H,1,6-8H2,(H,13,14).
What are the key properties of 2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid?
2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid has a molecular weight of 260.74 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid is sourced from PubChem (CID 43242208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).