tert-butyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate

C29H34O2S2 — CID 11202409

IUPACtert-butyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
SMILESCC(C)(C)OC(=O)CC(CCc1ccccc1)CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C29H34O2S2/c1-29(2,3)31-27(30)21-24(20-19-23-13-7-4-8-14-23)22-28(32-25-15-9-5-10-16-25)33-26-17-11-6-12-18-26/h4-18,24,28H,19-22H2,1-3H3
InChIKeyNCMIAAHVCCSLCO-UHFFFAOYSA-N
MW478.72 g/mol
LogP8.27
Rot. Bonds11

About tert-butyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate

tert-butyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate (PubChem CID 11202409) has the molecular formula C29H34O2S2 and a molecular weight of 478.72 g/mol. Its IUPAC name is tert-butyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
PubChem CID11202409
Molecular FormulaC29H34O2S2
Molecular Weight478.72 g/mol
Exact Mass478.20
IUPAC Nametert-butyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
SMILESCC(C)(C)OC(=O)CC(CCc1ccccc1)CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C29H34O2S2/c1-29(2,3)31-27(30)21-24(20-19-23-13-7-4-8-14-23)22-28(32-25-15-9-5-10-16-25)33-26-17-11-6-12-18-26/h4-18,24,28H,19-22H2,1-3H3
InChIKeyNCMIAAHVCCSLCO-UHFFFAOYSA-N
XLogP8.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 58.27
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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Related Compounds

Methyl 3-phenyl-3-(2-phenyl-1,3-dithiolan-2-yl)propanoate
CID 372634
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
(12R)-12-methyl-3,3-bis(phenylsulfanyl)-oxacyclotridecan-2-one
CID 21628096
Ethyl 2-benzoyl-3-phenyl-3-phenylsulfanylpropanoate
CID 101844353
2-Benzyl-3-phenyl-2-(2-phenylsulfanylethylsulfanyl)propanoic acid
CID 44370060
3-Phenyl-2-(2-phenylsulfanylethylsulfanyl)propanoic acid
CID 44370072
Methyl 2-[(4-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate
CID 58107846
Methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate
CID 58107872
Methyl 4-(4-fluorophenyl)sulfanyl-3-phenylbutanoate
CID 69980191
methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate
CID 70865604
[1,1-Bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate
CID 140560273

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate?
The IUPAC name of tert-butyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate (CID 11202409) is tert-butyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate.
What is the SMILES notation for tert-butyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate?
The canonical SMILES for tert-butyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate is CC(C)(C)OC(=O)CC(CCc1ccccc1)CC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of tert-butyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate?
The InChIKey is NCMIAAHVCCSLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O2S2/c1-29(2,3)31-27(30)21-24(20-19-23-13-7-4-8-14-23)22-28(32-25-15-9-5-10-16-25)33-26-17-11-6-12-18-26/h4-18,24,28H,19-22H2,1-3H3.
What are the key properties of tert-butyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate?
tert-butyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate has a molecular weight of 478.72 g/mol, XLogP of 8.27, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate is sourced from PubChem (CID 11202409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).