ethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate

C23H22O2S2 — CID 12638041

IUPACethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate
SMILESCCOC(=O)CC(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22O2S2/c1-2-25-22(24)18-23(19-12-6-3-7-13-19,26-20-14-8-4-9-15-20)27-21-16-10-5-11-17-21/h3-17H,2,18H2,1H3
InChIKeyBJVXXESHMCMOEI-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.38
Rot. Bonds8

About ethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate

ethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate (PubChem CID 12638041) has the molecular formula C23H22O2S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is ethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate
PubChem CID12638041
Molecular FormulaC23H22O2S2
Molecular Weight394.56 g/mol
Exact Mass394.11
IUPAC Nameethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate
SMILESCCOC(=O)CC(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22O2S2/c1-2-25-22(24)18-23(19-12-6-3-7-13-19,26-20-14-8-4-9-15-20)27-21-16-10-5-11-17-21/h3-17H,2,18H2,1H3
InChIKeyBJVXXESHMCMOEI-UHFFFAOYSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.38
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 ethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate?
The IUPAC name of ethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate (CID 12638041) is ethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate.
What is the SMILES notation for ethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate?
The canonical SMILES for ethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate is CCOC(=O)CC(Sc1ccccc1)(Sc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate?
The InChIKey is BJVXXESHMCMOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2S2/c1-2-25-22(24)18-23(19-12-6-3-7-13-19,26-20-14-8-4-9-15-20)27-21-16-10-5-11-17-21/h3-17H,2,18H2,1H3.
What are the key properties of ethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate?
ethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate has a molecular weight of 394.56 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate is sourced from PubChem (CID 12638041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).