ethyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate

C26H28O2S2 — CID 101106182

IUPACethyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate
SMILESCCOC(=O)C(CCCC(Sc1ccccc1)Sc1ccccc1)c1ccccc1
InChIInChI=1S/C26H28O2S2/c1-2-28-26(27)24(21-13-6-3-7-14-21)19-12-20-25(29-22-15-8-4-9-16-22)30-23-17-10-5-11-18-23/h3-11,13-18,24-25H,2,12,19-20H2,1H3
InChIKeyAAOZLDYSLNRZPT-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.41
Rot. Bonds11

About ethyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate

ethyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate (PubChem CID 101106182) has the molecular formula C26H28O2S2 and a molecular weight of 436.64 g/mol. Its IUPAC name is ethyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate
PubChem CID101106182
Molecular FormulaC26H28O2S2
Molecular Weight436.64 g/mol
Exact Mass436.15
IUPAC Nameethyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate
SMILESCCOC(=O)C(CCCC(Sc1ccccc1)Sc1ccccc1)c1ccccc1
InChIInChI=1S/C26H28O2S2/c1-2-28-26(27)24(21-13-6-3-7-14-21)19-12-20-25(29-22-15-8-4-9-16-22)30-23-17-10-5-11-18-23/h3-11,13-18,24-25H,2,12,19-20H2,1H3
InChIKeyAAOZLDYSLNRZPT-UHFFFAOYSA-N
XLogP7.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.41
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

2-(3''-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
CID 9817355
Mls003107273
CID 320212
Thiospasmin
CID 71525
2-Phenyl-2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid
CID 22681959
Ethyl 2,3,3-triphenylpropanoate
CID 263132
2(3H)-Furanone, dihydro-4-phenyl-3-(((phenylmethyl)thio)methyl)-
CID 3062475
Ethyl 2-phenyl-2-((phenylcarbonothioyl)thio)acetate
CID 58159341
Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
Methyl 3-phenyl-3-(2-phenyl-1,3-dithiolan-2-yl)propanoate
CID 372634
(Phenylthio)acetic acid, 2-phenylethyl ester
CID 533054
Ethyl 2-fluoro-2-phenyl-2-phenylsulfanylacetate
CID 14529841
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate?
The IUPAC name of ethyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate (CID 101106182) is ethyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate.
What is the SMILES notation for ethyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate?
The canonical SMILES for ethyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate is CCOC(=O)C(CCCC(Sc1ccccc1)Sc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate?
The InChIKey is AAOZLDYSLNRZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O2S2/c1-2-28-26(27)24(21-13-6-3-7-14-21)19-12-20-25(29-22-15-8-4-9-16-22)30-23-17-10-5-11-18-23/h3-11,13-18,24-25H,2,12,19-20H2,1H3.
What are the key properties of ethyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate?
ethyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate has a molecular weight of 436.64 g/mol, XLogP of 7.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate is sourced from PubChem (CID 101106182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).