[2-methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate

C10H15O4S+ — CID 134894627

IUPAC[2-methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate
SMILESCS[CH+]C(OC(C)=O)C1CCCOC1=O
InChIInChI=1S/C10H15O4S/c1-7(11)14-9(6-15-2)8-4-3-5-13-10(8)12/h6,8-9H,3-5H2,1-2H3/q+1
InChIKeyHNIIBOBFGDRJLN-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.40
Rot. Bonds4

About [2-methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate

[2-methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate (PubChem CID 134894627) has the molecular formula C10H15O4S+ and a molecular weight of 231.29 g/mol. Its IUPAC name is [2-methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate
PubChem CID134894627
Molecular FormulaC10H15O4S+
Molecular Weight231.29 g/mol
Exact Mass231.07
IUPAC Name[2-methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate
SMILESCS[CH+]C(OC(C)=O)C1CCCOC1=O
InChIInChI=1S/C10H15O4S/c1-7(11)14-9(6-15-2)8-4-3-5-13-10(8)12/h6,8-9H,3-5H2,1-2H3/q+1
InChIKeyHNIIBOBFGDRJLN-UHFFFAOYSA-N
XLogP1.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2,2-Bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate
CID 134894709
Methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate
CID 134423935
Methyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate
CID 134606536
Methyl 6-(sulfanylmethyl)oxane-3-carboxylate
CID 134606537
3-[1-Hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one
CID 101056805
Ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate
CID 106469686
Ethyl 3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylate
CID 106469835
Ethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate
CID 114268762

Frequently Asked Questions

What is the IUPAC name of [2-methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate?
The IUPAC name of [2-methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate (CID 134894627) is [2-methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate.
What is the SMILES notation for [2-methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate?
The canonical SMILES for [2-methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate is CS[CH+]C(OC(C)=O)C1CCCOC1=O.
What is the InChIKey of [2-methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate?
The InChIKey is HNIIBOBFGDRJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O4S/c1-7(11)14-9(6-15-2)8-4-3-5-13-10(8)12/h6,8-9H,3-5H2,1-2H3/q+1.
What are the key properties of [2-methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate?
[2-methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate has a molecular weight of 231.29 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate is sourced from PubChem (CID 134894627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).