ethyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate

C17H16O2S2 — CID 58159341

IUPACethyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
SMILESCCOC(=O)C(SC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O2S2/c1-2-19-16(18)15(13-9-5-3-6-10-13)21-17(20)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKeySQKNCNYHCGWDEX-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.40
Rot. Bonds5

About ethyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate

ethyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate (PubChem CID 58159341) has the molecular formula C17H16O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is ethyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
PubChem CID58159341
Molecular FormulaC17H16O2S2
Molecular Weight316.45 g/mol
Exact Mass316.06
IUPAC Nameethyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
SMILESCCOC(=O)C(SC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O2S2/c1-2-19-16(18)15(13-9-5-3-6-10-13)21-17(20)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKeySQKNCNYHCGWDEX-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate?
The IUPAC name of ethyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate (CID 58159341) is ethyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate.
What is the SMILES notation for ethyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate?
The canonical SMILES for ethyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate is CCOC(=O)C(SC(=S)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate?
The InChIKey is SQKNCNYHCGWDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S2/c1-2-19-16(18)15(13-9-5-3-6-10-13)21-17(20)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3.
What are the key properties of ethyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate?
ethyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate has a molecular weight of 316.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate is sourced from PubChem (CID 58159341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).