2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid

C13H18O3S — CID 65176720

IUPAC2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid
SMILESCCOCCCSc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H18O3S/c1-2-16-8-3-9-17-12-6-4-11(5-7-12)10-13(14)15/h4-7H,2-3,8-10H2,1H3,(H,14,15)
InChIKeyGNQSKVQOQYFGSH-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.83
Rot. Bonds8

About 2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid

2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid (PubChem CID 65176720) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid
PubChem CID65176720
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid
SMILESCCOCCCSc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H18O3S/c1-2-16-8-3-9-17-12-6-4-11(5-7-12)10-13(14)15/h4-7H,2-3,8-10H2,1H3,(H,14,15)
InChIKeyGNQSKVQOQYFGSH-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.83
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-[4-(3-methoxypropylsulfanyl)phenyl]acetic acid
CID 64928366
2-(4-icosylsulfanylphenyl)acetic acid
CID 139754603
2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid
CID 64926986
2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976
2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid
CID 64927564
3-(3-ethoxypropylsulfanyl)benzoic acid
CID 65176664
2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid
CID 106708527
3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate
CID 71286074
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-[4-[2-(4-chlorophenoxy)ethylsulfanyl]phenyl]acetic acid
CID 64928357
2-[4-(2-methoxyethylsulfanylmethyl)phenyl]acetic acid
CID 105345115
2-[4-[(5-ethylthiophen-2-yl)methylsulfanyl]phenyl]acetic acid
CID 64926971

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid (CID 65176720) is 2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid is CCOCCCSc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid?
The InChIKey is GNQSKVQOQYFGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-2-16-8-3-9-17-12-6-4-11(5-7-12)10-13(14)15/h4-7H,2-3,8-10H2,1H3,(H,14,15).
What are the key properties of 2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid?
2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid has a molecular weight of 254.35 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid is sourced from PubChem (CID 65176720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).