tert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate

C12H24O3S — CID 58482756

IUPACtert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate
SMILESCC(C)(C)OCCSCC(=O)OC(C)(C)C
InChIInChI=1S/C12H24O3S/c1-11(2,3)14-7-8-16-9-10(13)15-12(4,5)6/h7-9H2,1-6H3
InChIKeyWLHCBPVTQSWFLC-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.88
Rot. Bonds5

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

tert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate (PubChem CID 58482756) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate
PubChem CID58482756
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Nametert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate
SMILESCC(C)(C)OCCSCC(=O)OC(C)(C)C
InChIInChI=1S/C12H24O3S/c1-11(2,3)14-7-8-16-9-10(13)15-12(4,5)6/h7-9H2,1-6H3
InChIKeyWLHCBPVTQSWFLC-UHFFFAOYSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.88
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 tert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate?
The IUPAC name of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate (CID 58482756) is tert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate is CC(C)(C)OCCSCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate?
The InChIKey is WLHCBPVTQSWFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-11(2,3)14-7-8-16-9-10(13)15-12(4,5)6/h7-9H2,1-6H3.
What are the key properties of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate?
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate has a molecular weight of 248.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]acetate is sourced from PubChem (CID 58482756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).