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

C9H16O4S — CID 61369469

IUPAC2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCOC1CCCCO1
InChIInChI=1S/C9H16O4S/c10-8(11)7-14-6-5-13-9-3-1-2-4-12-9/h9H,1-7H2,(H,10,11)
InChIKeyXHQNDZYSLXHURX-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.35
Rot. Bonds6

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

2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid (PubChem CID 61369469) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid
PubChem CID61369469
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCOC1CCCCO1
InChIInChI=1S/C9H16O4S/c10-8(11)7-14-6-5-13-9-3-1-2-4-12-9/h9H,1-7H2,(H,10,11)
InChIKeyXHQNDZYSLXHURX-UHFFFAOYSA-N
XLogP1.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.35
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-[2-[2-(oxetan-2-yloxy)ethylsulfanyl]ethylsulfanyl]ethoxy]oxane
CID 142135457
2-[2-(oxan-2-yloxy)ethylsulfanyl]propanoic acid
CID 61369660
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
2,2-difluoro-4-(oxan-2-yloxy)butanoic acid
CID 115034304
2-[2-(oxan-2-yloxy)ethylsulfanyl]butanoic acid
CID 105352822
2-[3-[3-[3-(oxan-2-yloxy)propylsulfanyl]propylsulfanyl]propoxy]oxane
CID 20633393
2-(oxan-2-yloxy)ethyl carbamate
CID 22442425
4-[2-(oxan-2-yloxy)ethylsulfanyl]thiophene-2-carboxylic acid
CID 79149758
5-[3-(oxan-2-yloxy)propoxy]-5-oxopentanoic acid
CID 175881612
2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid
CID 70573615
2-(oxan-2-yloxy)ethyl propaneperoxoate
CID 91031112
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid (CID 61369469) is 2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid is O=C(O)CSCCOC1CCCCO1.
What is the InChIKey of 2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid?
The InChIKey is XHQNDZYSLXHURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c10-8(11)7-14-6-5-13-9-3-1-2-4-12-9/h9H,1-7H2,(H,10,11).
What are the key properties of 2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid?
2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid has a molecular weight of 220.29 g/mol, XLogP of 1.35, 6 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]acetic acid is sourced from PubChem (CID 61369469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).