tert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate

C28H30O3S3 — CID 11103230

IUPACtert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate
SMILESCC(C)(C)OC(=O)C(OCC/C=C/Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C28H30O3S3/c1-27(2,3)31-26(29)28(33-24-17-9-5-10-18-24,34-25-19-11-6-12-20-25)30-21-13-14-22-32-23-15-7-4-8-16-23/h4-12,14-20,22H,13,21H2,1-3H3/b22-14+
InChIKeyBHYZYYLKVHRTFL-HYARGMPZSA-N
MW510.75 g/mol
LogP8.28
Rot. Bonds11

About tert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate

tert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate (PubChem CID 11103230) has the molecular formula C28H30O3S3 and a molecular weight of 510.75 g/mol. Its IUPAC name is tert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate
PubChem CID11103230
Molecular FormulaC28H30O3S3
Molecular Weight510.75 g/mol
Exact Mass510.14
IUPAC Nametert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate
SMILESCC(C)(C)OC(=O)C(OCC/C=C/Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C28H30O3S3/c1-27(2,3)31-26(29)28(33-24-17-9-5-10-18-24,34-25-19-11-6-12-20-25)30-21-13-14-22-32-23-15-7-4-8-16-23/h4-12,14-20,22H,13,21H2,1-3H3/b22-14+
InChIKeyBHYZYYLKVHRTFL-HYARGMPZSA-N
XLogP8.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.75
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-phenylsulfanylbut-3-enoxy)acetate
CID 85308894
[(Z)-pent-1-enyl]sulfanylbenzene
CID 10397364
3-phenylsulfanylprop-2-enyl acetate
CID 85397386
(E)-4-phenylsulfanylbut-3-en-1-ol
CID 10821256
[(E)-but-1-enyl]sulfanylbenzene
CID 5463005
[(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene
CID 15920993
[(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate
CID 10753205
tert-butyl 4-phenylsulfanylbuta-2,3-dienoate
CID 101228038
(Z)-3-phenylsulfanylprop-2-en-1-ol
CID 12685459
1-[4-[(E)-2-phenylsulfanylethenyl]phenyl]ethanone
CID 101423870
[(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene
CID 11808288
non-1-enylsulfanylbenzene
CID 72760837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate?
The IUPAC name of tert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate (CID 11103230) is tert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate.
What is the SMILES notation for tert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate?
The canonical SMILES for tert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate is CC(C)(C)OC(=O)C(OCC/C=C/Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of tert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate?
The InChIKey is BHYZYYLKVHRTFL-HYARGMPZSA-N. The full InChI is InChI=1S/C28H30O3S3/c1-27(2,3)31-26(29)28(33-24-17-9-5-10-18-24,34-25-19-11-6-12-20-25)30-21-13-14-22-32-23-15-7-4-8-16-23/h4-12,14-20,22H,13,21H2,1-3H3/b22-14+.
What are the key properties of tert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate?
tert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate has a molecular weight of 510.75 g/mol, XLogP of 8.28, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-bis(phenylsulfanyl)-2-[(E)-4-phenylsulfanylbut-3-enoxy]acetate is sourced from PubChem (CID 11103230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).