2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid

C11H20O4S — CID 105352822

IUPAC2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid
SMILESCCC(SCCOC1CCCCO1)C(=O)O
InChIInChI=1S/C11H20O4S/c1-2-9(11(12)13)16-8-7-15-10-5-3-4-6-14-10/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyQCPABKGEXCNPKE-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.13
Rot. Bonds7

About 2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid

2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid (PubChem CID 105352822) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid
PubChem CID105352822
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid
SMILESCCC(SCCOC1CCCCO1)C(=O)O
InChIInChI=1S/C11H20O4S/c1-2-9(11(12)13)16-8-7-15-10-5-3-4-6-14-10/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyQCPABKGEXCNPKE-UHFFFAOYSA-N
XLogP2.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.13
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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Related Compounds

2-[2-(oxan-2-yloxy)ethylsulfanyl]propanoic acid
CID 61369660
2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid
CID 61369469
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
2-[2-[2-[2-(oxetan-2-yloxy)ethylsulfanyl]ethylsulfanyl]ethoxy]oxane
CID 142135457
2-octacosoxyoxane
CID 11214102
2-amino-6-(oxan-2-yloxy)hexanoic acid
CID 146471509
2-(3-methylpentoxy)oxane
CID 14309360
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
2,2-difluoro-4-(oxan-2-yloxy)butanoic acid
CID 115034304
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
2-(oxan-2-yloxy)ethyl propaneperoxoate
CID 91031112
2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid
CID 70573615

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid?
The IUPAC name of 2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid (CID 105352822) is 2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid?
The canonical SMILES for 2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid is CCC(SCCOC1CCCCO1)C(=O)O.
What is the InChIKey of 2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid?
The InChIKey is QCPABKGEXCNPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-2-9(11(12)13)16-8-7-15-10-5-3-4-6-14-10/h9-10H,2-8H2,1H3,(H,12,13).
What are the key properties of 2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid?
2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid has a molecular weight of 248.34 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 105352822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).