ethyl 3,4-bis(phenylimino)thietane-2-carboxylate

C18H16N2O2S — CID 101013302

IUPACethyl 3,4-bis(phenylimino)thietane-2-carboxylate
SMILESCCOC(=O)C1SC(=N\c2ccccc2)/C1=N/c1ccccc1
InChIInChI=1S/C18H16N2O2S/c1-2-22-18(21)16-15(19-13-9-5-3-6-10-13)17(23-16)20-14-11-7-4-8-12-14/h3-12,16H,2H2,1H3/b19-15+,20-17-
InChIKeyMEUHVJNLWBUIKC-YKZVWFMFSA-N
MW324.41 g/mol
LogP4.17
Rot. Bonds4

About ethyl 3,4-bis(phenylimino)thietane-2-carboxylate

ethyl 3,4-bis(phenylimino)thietane-2-carboxylate (PubChem CID 101013302) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is ethyl 3,4-bis(phenylimino)thietane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-bis(phenylimino)thietane-2-carboxylate
PubChem CID101013302
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Nameethyl 3,4-bis(phenylimino)thietane-2-carboxylate
SMILESCCOC(=O)C1SC(=N\c2ccccc2)/C1=N/c1ccccc1
InChIInChI=1S/C18H16N2O2S/c1-2-22-18(21)16-15(19-13-9-5-3-6-10-13)17(23-16)20-14-11-7-4-8-12-14/h3-12,16H,2H2,1H3/b19-15+,20-17-
InChIKeyMEUHVJNLWBUIKC-YKZVWFMFSA-N
XLogP4.17
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 86675520
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CID 13065907

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-bis(phenylimino)thietane-2-carboxylate?
The IUPAC name of ethyl 3,4-bis(phenylimino)thietane-2-carboxylate (CID 101013302) is ethyl 3,4-bis(phenylimino)thietane-2-carboxylate.
What is the SMILES notation for ethyl 3,4-bis(phenylimino)thietane-2-carboxylate?
The canonical SMILES for ethyl 3,4-bis(phenylimino)thietane-2-carboxylate is CCOC(=O)C1SC(=N\c2ccccc2)/C1=N/c1ccccc1.
What is the InChIKey of ethyl 3,4-bis(phenylimino)thietane-2-carboxylate?
The InChIKey is MEUHVJNLWBUIKC-YKZVWFMFSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-2-22-18(21)16-15(19-13-9-5-3-6-10-13)17(23-16)20-14-11-7-4-8-12-14/h3-12,16H,2H2,1H3/b19-15+,20-17-.
What are the key properties of ethyl 3,4-bis(phenylimino)thietane-2-carboxylate?
ethyl 3,4-bis(phenylimino)thietane-2-carboxylate has a molecular weight of 324.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-bis(phenylimino)thietane-2-carboxylate is sourced from PubChem (CID 101013302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).