oxan-4-ylmethyl 2-sulfanylpropanoate

C9H16O3S — CID 107018736

IUPACoxan-4-ylmethyl 2-sulfanylpropanoate
SMILESCC(S)C(=O)OCC1CCOCC1
InChIInChI=1S/C9H16O3S/c1-7(13)9(10)12-6-8-2-4-11-5-3-8/h7-8,13H,2-6H2,1H3
InChIKeyNGFSJKKXPUEEPC-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.27
Rot. Bonds3

About oxan-4-ylmethyl 2-sulfanylpropanoate

oxan-4-ylmethyl 2-sulfanylpropanoate (PubChem CID 107018736) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is oxan-4-ylmethyl 2-sulfanylpropanoate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 2-sulfanylpropanoate
PubChem CID107018736
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameoxan-4-ylmethyl 2-sulfanylpropanoate
SMILESCC(S)C(=O)OCC1CCOCC1
InChIInChI=1S/C9H16O3S/c1-7(13)9(10)12-6-8-2-4-11-5-3-8/h7-8,13H,2-6H2,1H3
InChIKeyNGFSJKKXPUEEPC-UHFFFAOYSA-N
XLogP1.27
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Sulfanyl-4-methylpentyl acetate
CID 87724491
(3-Methyl-3-sulfanylpentyl) propanoate
CID 162348805
3-Mercapto-2-methylpentyl-acetate
CID 6430876
4-Methylpentyl 2-sulfanylacetate
CID 20151148
Ethyl 4-(sulfanylmethyl)oxane-4-carboxylate
CID 23440684
Ethyl 2-ethyl-4-sulfanylbutanoate
CID 53651342
2-Methylbutyl 2-sulfanylpropanoate
CID 57728926
2-Methyl-2-[2-(tetrahydro-pyran-4-yl)-ethylsulfanyl]-propionic acid ethyl ester
CID 59267977
2-Methyl-2-(tetrahydro-pyran-4-ylmethylsulfanyl)-propionic acid ethyl ester
CID 59703952
3-Methylbutyl 2-methyl-3-sulfanylpropanoate
CID 85596401
2-Ethylbutyl sulfanylacetate
CID 85857513
Ethyl 3-sulfanyl-2-(1-sulfanylethyl)butanoate
CID 86068270

Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl 2-sulfanylpropanoate?
The IUPAC name of oxan-4-ylmethyl 2-sulfanylpropanoate (CID 107018736) is oxan-4-ylmethyl 2-sulfanylpropanoate.
What is the SMILES notation for oxan-4-ylmethyl 2-sulfanylpropanoate?
The canonical SMILES for oxan-4-ylmethyl 2-sulfanylpropanoate is CC(S)C(=O)OCC1CCOCC1.
What is the InChIKey of oxan-4-ylmethyl 2-sulfanylpropanoate?
The InChIKey is NGFSJKKXPUEEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-7(13)9(10)12-6-8-2-4-11-5-3-8/h7-8,13H,2-6H2,1H3.
What are the key properties of oxan-4-ylmethyl 2-sulfanylpropanoate?
oxan-4-ylmethyl 2-sulfanylpropanoate has a molecular weight of 204.29 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl 2-sulfanylpropanoate is sourced from PubChem (CID 107018736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).