tert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate

C16H22O3S — CID 85308894

IUPACtert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate
SMILESCC(C)(C)OC(=O)COCCC=CSc1ccccc1
InChIInChI=1S/C16H22O3S/c1-16(2,3)19-15(17)13-18-11-7-8-12-20-14-9-5-4-6-10-14/h4-6,8-10,12H,7,11,13H2,1-3H3
InChIKeyIOPVUFZAUOLUAI-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.04
Rot. Bonds7

About tert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate

tert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate (PubChem CID 85308894) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is tert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate
PubChem CID85308894
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Nametert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate
SMILESCC(C)(C)OC(=O)COCCC=CSc1ccccc1
InChIInChI=1S/C16H22O3S/c1-16(2,3)19-15(17)13-18-11-7-8-12-20-14-9-5-4-6-10-14/h4-6,8-10,12H,7,11,13H2,1-3H3
InChIKeyIOPVUFZAUOLUAI-UHFFFAOYSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.04
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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Related Compounds

tert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate
CID 11103230
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl 2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]acetate
CID 170899127
(E)-4-phenylsulfanylbut-3-en-1-ol
CID 10821256
benzene;tert-butyl 2-ethoxyacetate
CID 174357524
[(Z)-pent-1-enyl]sulfanylbenzene
CID 10397364
tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
3-phenylsulfanylprop-2-enyl acetate
CID 85397386
tert-butyl 2-[2-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]ethoxy]acetate
CID 153375811
[(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene
CID 15920993
tert-butyl 2-[2-[2-[2-[2-[2-[3,5-bis[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 86607046
tert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate
CID 139655818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate?
The IUPAC name of tert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate (CID 85308894) is tert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate.
What is the SMILES notation for tert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate?
The canonical SMILES for tert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate is CC(C)(C)OC(=O)COCCC=CSc1ccccc1.
What is the InChIKey of tert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate?
The InChIKey is IOPVUFZAUOLUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-16(2,3)19-15(17)13-18-11-7-8-12-20-14-9-5-4-6-10-14/h4-6,8-10,12H,7,11,13H2,1-3H3.
What are the key properties of tert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate?
tert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate has a molecular weight of 294.42 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate is sourced from PubChem (CID 85308894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).