2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid

C12H16O4S — CID 64926986

IUPAC2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCCOCCO)cc1
InChIInChI=1S/C12H16O4S/c13-5-6-16-7-8-17-11-3-1-10(2-4-11)9-12(14)15/h1-4,13H,5-9H2,(H,14,15)
InChIKeyHGXGYWJEBZHVFX-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.41
Rot. Bonds8

About 2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid

2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid (PubChem CID 64926986) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid
PubChem CID64926986
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCCOCCO)cc1
InChIInChI=1S/C12H16O4S/c13-5-6-16-7-8-17-11-3-1-10(2-4-11)9-12(14)15/h1-4,13H,5-9H2,(H,14,15)
InChIKeyHGXGYWJEBZHVFX-UHFFFAOYSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid
CID 65176720
2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976
2-[4-(3-methoxypropylsulfanyl)phenyl]acetic acid
CID 64928366
2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid
CID 64927564
2-[4-[2-(4-chlorophenoxy)ethylsulfanyl]phenyl]acetic acid
CID 64928357
2-[2-(4-tert-butylphenyl)sulfanylethoxy]ethanol
CID 61076775
2-(4-icosylsulfanylphenyl)acetic acid
CID 139754603
2-[2-(4-methylsulfonylphenyl)sulfanylethoxy]ethanol
CID 63237785
2-(4-chlorosulfanylphenyl)acetic acid
CID 146211167
2-[4-(phenylsulfanylmethoxy)phenyl]acetic acid
CID 54151488
2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid
CID 106708527
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid (CID 64926986) is 2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid is O=C(O)Cc1ccc(SCCOCCO)cc1.
What is the InChIKey of 2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid?
The InChIKey is HGXGYWJEBZHVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c13-5-6-16-7-8-17-11-3-1-10(2-4-11)9-12(14)15/h1-4,13H,5-9H2,(H,14,15).
What are the key properties of 2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid?
2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid has a molecular weight of 256.32 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 64926986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).