2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylacetic acid

C9H16O4S — CID 54165219

IUPAC2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylacetic acid
SMILESCC(C)(C)OC(=O)CCSCC(=O)O
InChIInChI=1S/C9H16O4S/c1-9(2,3)13-8(12)4-5-14-6-7(10)11/h4-6H2,1-3H3,(H,10,11)
InChIKeyORELYWKCNXXAEE-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.54
Rot. Bonds5

About 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylacetic acid

2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylacetic acid (PubChem CID 54165219) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylacetic acid
PubChem CID54165219
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylacetic acid
SMILESCC(C)(C)OC(=O)CCSCC(=O)O
InChIInChI=1S/C9H16O4S/c1-9(2,3)13-8(12)4-5-14-6-7(10)11/h4-6H2,1-3H3,(H,10,11)
InChIKeyORELYWKCNXXAEE-UHFFFAOYSA-N
XLogP1.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylacetic acid?
The IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylacetic acid (CID 54165219) is 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylacetic acid is CC(C)(C)OC(=O)CCSCC(=O)O.
What is the InChIKey of 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylacetic acid?
The InChIKey is ORELYWKCNXXAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-9(2,3)13-8(12)4-5-14-6-7(10)11/h4-6H2,1-3H3,(H,10,11).
What are the key properties of 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylacetic acid?
2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylacetic acid has a molecular weight of 220.29 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylacetic acid is sourced from PubChem (CID 54165219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).