ethyl 2,2-bis(phenylsulfanyl)acetate

C16H16O2S2 — CID 11483537

IUPACethyl 2,2-bis(phenylsulfanyl)acetate
SMILESCCOC(=O)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H16O2S2/c1-2-18-15(17)16(19-13-9-5-3-6-10-13)20-14-11-7-4-8-12-14/h3-12,16H,2H2,1H3
InChIKeyXTRVHAAFWOCIRN-UHFFFAOYSA-N
MW304.44 g/mol
LogP4.46
Rot. Bonds6

About ethyl 2,2-bis(phenylsulfanyl)acetate

ethyl 2,2-bis(phenylsulfanyl)acetate (PubChem CID 11483537) has the molecular formula C16H16O2S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is ethyl 2,2-bis(phenylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-bis(phenylsulfanyl)acetate
PubChem CID11483537
Molecular FormulaC16H16O2S2
Molecular Weight304.44 g/mol
Exact Mass304.06
IUPAC Nameethyl 2,2-bis(phenylsulfanyl)acetate
SMILESCCOC(=O)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H16O2S2/c1-2-18-15(17)16(19-13-9-5-3-6-10-13)20-14-11-7-4-8-12-14/h3-12,16H,2H2,1H3
InChIKeyXTRVHAAFWOCIRN-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.46
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 2,2-bis(phenylsulfanyl)acetate?
The IUPAC name of ethyl 2,2-bis(phenylsulfanyl)acetate (CID 11483537) is ethyl 2,2-bis(phenylsulfanyl)acetate.
What is the SMILES notation for ethyl 2,2-bis(phenylsulfanyl)acetate?
The canonical SMILES for ethyl 2,2-bis(phenylsulfanyl)acetate is CCOC(=O)C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of ethyl 2,2-bis(phenylsulfanyl)acetate?
The InChIKey is XTRVHAAFWOCIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S2/c1-2-18-15(17)16(19-13-9-5-3-6-10-13)20-14-11-7-4-8-12-14/h3-12,16H,2H2,1H3.
What are the key properties of ethyl 2,2-bis(phenylsulfanyl)acetate?
ethyl 2,2-bis(phenylsulfanyl)acetate has a molecular weight of 304.44 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis(phenylsulfanyl)acetate is sourced from PubChem (CID 11483537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).