2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid

C17H17ClO3S — CID 54067504

IUPAC2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccccc1Sc1cccc(OCCCCl)c1
InChIInChI=1S/C17H17ClO3S/c18-9-4-10-21-14-6-3-7-15(12-14)22-16-8-2-1-5-13(16)11-17(19)20/h1-3,5-8,12H,4,9-11H2,(H,19,20)
InChIKeyMEAYQEGZLRHZSI-UHFFFAOYSA-N
MW336.84 g/mol
LogP4.47
Rot. Bonds8

About 2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid

2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid (PubChem CID 54067504) has the molecular formula C17H17ClO3S and a molecular weight of 336.84 g/mol. Its IUPAC name is 2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid
PubChem CID54067504
Molecular FormulaC17H17ClO3S
Molecular Weight336.84 g/mol
Exact Mass336.06
IUPAC Name2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccccc1Sc1cccc(OCCCCl)c1
InChIInChI=1S/C17H17ClO3S/c18-9-4-10-21-14-6-3-7-15(12-14)22-16-8-2-1-5-13(16)11-17(19)20/h1-3,5-8,12H,4,9-11H2,(H,19,20)
InChIKeyMEAYQEGZLRHZSI-UHFFFAOYSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetic acid
CID 15125729
2-[2-(4-methylphenyl)sulfanylphenyl]acetic acid
CID 10706368
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
2-(3-chlorosulfanylphenoxy)acetic acid
CID 19384692
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride
CID 87260314
2-[2-(4-phenoxybutoxy)phenyl]acetic acid
CID 154276164
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
CID 19980783
2-[2-(2,3-dichlorophenyl)sulfanylphenyl]acetic acid
CID 12742097
2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid
CID 11167836
[3-(3-chloropropoxy)phenyl]methanol
CID 15724711

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid (CID 54067504) is 2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid is O=C(O)Cc1ccccc1Sc1cccc(OCCCCl)c1.
What is the InChIKey of 2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid?
The InChIKey is MEAYQEGZLRHZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3S/c18-9-4-10-21-14-6-3-7-15(12-14)22-16-8-2-1-5-13(16)11-17(19)20/h1-3,5-8,12H,4,9-11H2,(H,19,20).
What are the key properties of 2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid?
2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid has a molecular weight of 336.84 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 54067504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).