2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetic acid

C8H16O3S — CID 58884734

IUPAC2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetic acid
SMILESCC(C)(C)OCCSCC(=O)O
InChIInChI=1S/C8H16O3S/c1-8(2,3)11-4-5-12-6-7(9)10/h4-6H2,1-3H3,(H,9,10)
InChIKeySKABAWBKYGTGBM-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.62
Rot. Bonds5

About 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetic acid

2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetic acid (PubChem CID 58884734) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetic acid
PubChem CID58884734
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetic acid
SMILESCC(C)(C)OCCSCC(=O)O
InChIInChI=1S/C8H16O3S/c1-8(2,3)11-4-5-12-6-7(9)10/h4-6H2,1-3H3,(H,9,10)
InChIKeySKABAWBKYGTGBM-UHFFFAOYSA-N
XLogP1.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetic acid (CID 58884734) is 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetic acid is CC(C)(C)OCCSCC(=O)O.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetic acid?
The InChIKey is SKABAWBKYGTGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-8(2,3)11-4-5-12-6-7(9)10/h4-6H2,1-3H3,(H,9,10).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetic acid?
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetic acid has a molecular weight of 192.28 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetic acid is sourced from PubChem (CID 58884734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).