tert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate

C28H32O2S2 — CID 11225065

IUPACtert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate
SMILESCC(C)(C)OC(=O)C(CCCC(Sc1ccccc1)Sc1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O2S2/c1-28(2,3)30-27(29)25(22-14-7-4-8-15-22)20-13-21-26(31-23-16-9-5-10-17-23)32-24-18-11-6-12-19-24/h4-12,14-19,25-26H,13,20-21H2,1-3H3
InChIKeyWGJFXDLTSZPIHC-UHFFFAOYSA-N
MW464.70 g/mol
LogP8.19
Rot. Bonds10

About tert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate

tert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate (PubChem CID 11225065) has the molecular formula C28H32O2S2 and a molecular weight of 464.70 g/mol. Its IUPAC name is tert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate.

Molecular Properties

Compound Nametert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate
PubChem CID11225065
Molecular FormulaC28H32O2S2
Molecular Weight464.70 g/mol
Exact Mass464.18
IUPAC Nametert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate
SMILESCC(C)(C)OC(=O)C(CCCC(Sc1ccccc1)Sc1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O2S2/c1-28(2,3)30-27(29)25(22-14-7-4-8-15-22)20-13-21-26(31-23-16-9-5-10-17-23)32-24-18-11-6-12-19-24/h4-12,14-19,25-26H,13,20-21H2,1-3H3
InChIKeyWGJFXDLTSZPIHC-UHFFFAOYSA-N
XLogP8.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.70
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate?
The IUPAC name of tert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate (CID 11225065) is tert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate.
What is the SMILES notation for tert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate?
The canonical SMILES for tert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate is CC(C)(C)OC(=O)C(CCCC(Sc1ccccc1)Sc1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate?
The InChIKey is WGJFXDLTSZPIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O2S2/c1-28(2,3)30-27(29)25(22-14-7-4-8-15-22)20-13-21-26(31-23-16-9-5-10-17-23)32-24-18-11-6-12-19-24/h4-12,14-19,25-26H,13,20-21H2,1-3H3.
What are the key properties of tert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate?
tert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate has a molecular weight of 464.70 g/mol, XLogP of 8.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate is sourced from PubChem (CID 11225065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).