methyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate

C9H18O3S — CID 58884944

IUPACmethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate
SMILESCOC(=O)CSCCOC(C)(C)C
InChIInChI=1S/C9H18O3S/c1-9(2,3)12-5-6-13-7-8(10)11-4/h5-7H2,1-4H3
InChIKeyUQVGAROHWBCSDN-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.71
Rot. Bonds5

About methyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate

methyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate (PubChem CID 58884944) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is methyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate
PubChem CID58884944
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Namemethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate
SMILESCOC(=O)CSCCOC(C)(C)C
InChIInChI=1S/C9H18O3S/c1-9(2,3)12-5-6-13-7-8(10)11-4/h5-7H2,1-4H3
InChIKeyUQVGAROHWBCSDN-UHFFFAOYSA-N
XLogP1.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate (CID 58884944) is methyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate is COC(=O)CSCCOC(C)(C)C.
What is the InChIKey of methyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate?
The InChIKey is UQVGAROHWBCSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-9(2,3)12-5-6-13-7-8(10)11-4/h5-7H2,1-4H3.
What are the key properties of methyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate?
methyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate has a molecular weight of 206.31 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate is sourced from PubChem (CID 58884944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).