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

C11H18O4S2 — CID 134894709

IUPAC[2,2-bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate
SMILESCSC(SC)C(OC(C)=O)C1CCCOC1=O
InChIInChI=1S/C11H18O4S2/c1-7(12)15-9(11(16-2)17-3)8-5-4-6-14-10(8)13/h8-9,11H,4-6H2,1-3H3
InChIKeyIZBJCDBPKSSFME-UHFFFAOYSA-N
MW278.39 g/mol
LogP1.92
Rot. Bonds5

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

[2,2-bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate (PubChem CID 134894709) has the molecular formula C11H18O4S2 and a molecular weight of 278.39 g/mol. Its IUPAC name is [2,2-bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate.

Molecular Properties

Compound Name[2,2-bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate
PubChem CID134894709
Molecular FormulaC11H18O4S2
Molecular Weight278.39 g/mol
Exact Mass278.06
IUPAC Name[2,2-bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate
SMILESCSC(SC)C(OC(C)=O)C1CCCOC1=O
InChIInChI=1S/C11H18O4S2/c1-7(12)15-9(11(16-2)17-3)8-5-4-6-14-10(8)13/h8-9,11H,4-6H2,1-3H3
InChIKeyIZBJCDBPKSSFME-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-Methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate
CID 134894627
Methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate
CID 134423935
Methyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate
CID 134606536
methyl 2-(2-ethyl-1,3-dithiolan-2-yl)tetrahydro-2H-pyran-3-carboxylate
CID 45792598
methyl (2S,3R)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate
CID 51723418
methyl (2R,3R)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate
CID 51723419
methyl (2S,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate
CID 51723420
methyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate
CID 51723421
3-[1-Hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one
CID 101056805
Ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate
CID 106469686
2-Methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate
CID 142963716

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate?
The IUPAC name of [2,2-bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate (CID 134894709) is [2,2-bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate.
What is the SMILES notation for [2,2-bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate?
The canonical SMILES for [2,2-bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate is CSC(SC)C(OC(C)=O)C1CCCOC1=O.
What is the InChIKey of [2,2-bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate?
The InChIKey is IZBJCDBPKSSFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S2/c1-7(12)15-9(11(16-2)17-3)8-5-4-6-14-10(8)13/h8-9,11H,4-6H2,1-3H3.
What are the key properties of [2,2-bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate?
[2,2-bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate has a molecular weight of 278.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate is sourced from PubChem (CID 134894709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).