2-(1-butanoyloxypropylsulfanyl)acetic acid

C9H16O4S — CID 87960957

IUPAC2-(1-butanoyloxypropylsulfanyl)acetic acid
SMILESCCCC(=O)OC(CC)SCC(=O)O
InChIInChI=1S/C9H16O4S/c1-3-5-8(12)13-9(4-2)14-6-7(10)11/h9H,3-6H2,1-2H3,(H,10,11)
InChIKeyZBLHOTJNFWUFSP-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.88
Rot. Bonds7

About 2-(1-butanoyloxypropylsulfanyl)acetic acid

2-(1-butanoyloxypropylsulfanyl)acetic acid (PubChem CID 87960957) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(1-butanoyloxypropylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(1-butanoyloxypropylsulfanyl)acetic acid
PubChem CID87960957
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-(1-butanoyloxypropylsulfanyl)acetic acid
SMILESCCCC(=O)OC(CC)SCC(=O)O
InChIInChI=1S/C9H16O4S/c1-3-5-8(12)13-9(4-2)14-6-7(10)11/h9H,3-6H2,1-2H3,(H,10,11)
InChIKeyZBLHOTJNFWUFSP-UHFFFAOYSA-N
XLogP1.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butanoyloxypropylsulfanyl)acetic acid?
The IUPAC name of 2-(1-butanoyloxypropylsulfanyl)acetic acid (CID 87960957) is 2-(1-butanoyloxypropylsulfanyl)acetic acid.
What is the SMILES notation for 2-(1-butanoyloxypropylsulfanyl)acetic acid?
The canonical SMILES for 2-(1-butanoyloxypropylsulfanyl)acetic acid is CCCC(=O)OC(CC)SCC(=O)O.
What is the InChIKey of 2-(1-butanoyloxypropylsulfanyl)acetic acid?
The InChIKey is ZBLHOTJNFWUFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-3-5-8(12)13-9(4-2)14-6-7(10)11/h9H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-(1-butanoyloxypropylsulfanyl)acetic acid?
2-(1-butanoyloxypropylsulfanyl)acetic acid has a molecular weight of 220.29 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butanoyloxypropylsulfanyl)acetic acid is sourced from PubChem (CID 87960957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).