ethyl 2-phenyl-2,2-bis(phenylsulfanyl)acetate

C22H20O2S2 — CID 132820688

IUPACethyl 2-phenyl-2,2-bis(phenylsulfanyl)acetate
SMILESCCOC(=O)C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20O2S2/c1-2-24-21(23)22(18-12-6-3-7-13-18,25-19-14-8-4-9-15-19)26-20-16-10-5-11-17-20/h3-17H,2H2,1H3
InChIKeyRCGDDZIPTBAFRM-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.99
Rot. Bonds7

About ethyl 2-phenyl-2,2-bis(phenylsulfanyl)acetate

ethyl 2-phenyl-2,2-bis(phenylsulfanyl)acetate (PubChem CID 132820688) has the molecular formula C22H20O2S2 and a molecular weight of 380.53 g/mol. Its IUPAC name is ethyl 2-phenyl-2,2-bis(phenylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-phenyl-2,2-bis(phenylsulfanyl)acetate
PubChem CID132820688
Molecular FormulaC22H20O2S2
Molecular Weight380.53 g/mol
Exact Mass380.09
IUPAC Nameethyl 2-phenyl-2,2-bis(phenylsulfanyl)acetate
SMILESCCOC(=O)C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20O2S2/c1-2-24-21(23)22(18-12-6-3-7-13-18,25-19-14-8-4-9-15-19)26-20-16-10-5-11-17-20/h3-17H,2H2,1H3
InChIKeyRCGDDZIPTBAFRM-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.99
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

Mls003107273
CID 320212
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Ethyl 2-phenyl-2-((phenylcarbonothioyl)thio)acetate
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Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
(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
ethyl (2R)-2-[3-fluoro-2-(2-methoxy-2-oxoethyl)phenyl]-2-phenylsulfanylacetate
CID 146165728
Methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate
CID 146167283
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Methyl 2-phenyl-2-phenylsulfanylpent-4-enoate
CID 11055629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-2,2-bis(phenylsulfanyl)acetate?
The IUPAC name of ethyl 2-phenyl-2,2-bis(phenylsulfanyl)acetate (CID 132820688) is ethyl 2-phenyl-2,2-bis(phenylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-phenyl-2,2-bis(phenylsulfanyl)acetate?
The canonical SMILES for ethyl 2-phenyl-2,2-bis(phenylsulfanyl)acetate is CCOC(=O)C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-phenyl-2,2-bis(phenylsulfanyl)acetate?
The InChIKey is RCGDDZIPTBAFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2S2/c1-2-24-21(23)22(18-12-6-3-7-13-18,25-19-14-8-4-9-15-19)26-20-16-10-5-11-17-20/h3-17H,2H2,1H3.
What are the key properties of ethyl 2-phenyl-2,2-bis(phenylsulfanyl)acetate?
ethyl 2-phenyl-2,2-bis(phenylsulfanyl)acetate has a molecular weight of 380.53 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-2,2-bis(phenylsulfanyl)acetate is sourced from PubChem (CID 132820688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).