2-(2-butoxyethylsulfinyl)acetic acid

C8H16O4S — CID 61483654

IUPAC2-(2-butoxyethylsulfinyl)acetic acid
SMILESCCCCOCCS(=O)CC(=O)O
InChIInChI=1S/C8H16O4S/c1-2-3-4-12-5-6-13(11)7-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKeyAPLLZWVREJCXQB-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.64
Rot. Bonds8

About 2-(2-butoxyethylsulfinyl)acetic acid

2-(2-butoxyethylsulfinyl)acetic acid (PubChem CID 61483654) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-(2-butoxyethylsulfinyl)acetic acid.

Molecular Properties

Compound Name2-(2-butoxyethylsulfinyl)acetic acid
PubChem CID61483654
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name2-(2-butoxyethylsulfinyl)acetic acid
SMILESCCCCOCCS(=O)CC(=O)O
InChIInChI=1S/C8H16O4S/c1-2-3-4-12-5-6-13(11)7-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKeyAPLLZWVREJCXQB-UHFFFAOYSA-N
XLogP0.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.64
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-[3-(2-methoxyethoxy)propylsulfinyl]acetic acid
CID 103411624
3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid
CID 104565641
1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane
CID 14172770
acetic acid;1-butoxybutane
CID 22256220
2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid
CID 81229453
(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid
CID 114000133
1-butoxybutane;propan-2-one
CID 18424800
1-butoxy-13-ethylsulfinyltridecane
CID 126585887
3-[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylpropanoic acid
CID 123114382
acetic acid;3-butoxypropan-1-ol
CID 71441465
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87841701
acetic acid;butane-1,4-diol;1-butoxybutane
CID 87650498

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethylsulfinyl)acetic acid?
The IUPAC name of 2-(2-butoxyethylsulfinyl)acetic acid (CID 61483654) is 2-(2-butoxyethylsulfinyl)acetic acid.
What is the SMILES notation for 2-(2-butoxyethylsulfinyl)acetic acid?
The canonical SMILES for 2-(2-butoxyethylsulfinyl)acetic acid is CCCCOCCS(=O)CC(=O)O.
What is the InChIKey of 2-(2-butoxyethylsulfinyl)acetic acid?
The InChIKey is APLLZWVREJCXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-2-3-4-12-5-6-13(11)7-8(9)10/h2-7H2,1H3,(H,9,10).
What are the key properties of 2-(2-butoxyethylsulfinyl)acetic acid?
2-(2-butoxyethylsulfinyl)acetic acid has a molecular weight of 208.28 g/mol, XLogP of 0.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethylsulfinyl)acetic acid is sourced from PubChem (CID 61483654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).