ethyl 3-phenyl-2-sulfanylidenepropanoate

C11H12O2S — CID 54295653

IUPACethyl 3-phenyl-2-sulfanylidenepropanoate
SMILESCCOC(=O)C(=S)Cc1ccccc1
InChIInChI=1S/C11H12O2S/c1-2-13-11(12)10(14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeySAPLIVRIEQFLSH-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.16
Rot. Bonds4

About ethyl 3-phenyl-2-sulfanylidenepropanoate

ethyl 3-phenyl-2-sulfanylidenepropanoate (PubChem CID 54295653) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is ethyl 3-phenyl-2-sulfanylidenepropanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-2-sulfanylidenepropanoate
PubChem CID54295653
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Nameethyl 3-phenyl-2-sulfanylidenepropanoate
SMILESCCOC(=O)C(=S)Cc1ccccc1
InChIInChI=1S/C11H12O2S/c1-2-13-11(12)10(14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeySAPLIVRIEQFLSH-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-phenylacetate
CID 7590
ethyl 2,4-dioxo-5-phenylpentanoate
CID 11085699
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate
CID 175226549
ethyl 2-phenylacetate;hydrate
CID 141257001
3-phenyl-2-sulfanylidenepropanamide
CID 22372575
ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927
ethyl (E)-2-benzyl-3-phenylbut-2-enoate
CID 12996325
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl carbamate;2-phenylacetic acid
CID 153376104
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
ethyl (2E)-3-phenyl-2-(phenylhydrazinylidene)propanoate
CID 11616153

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-2-sulfanylidenepropanoate?
The IUPAC name of ethyl 3-phenyl-2-sulfanylidenepropanoate (CID 54295653) is ethyl 3-phenyl-2-sulfanylidenepropanoate.
What is the SMILES notation for ethyl 3-phenyl-2-sulfanylidenepropanoate?
The canonical SMILES for ethyl 3-phenyl-2-sulfanylidenepropanoate is CCOC(=O)C(=S)Cc1ccccc1.
What is the InChIKey of ethyl 3-phenyl-2-sulfanylidenepropanoate?
The InChIKey is SAPLIVRIEQFLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-2-13-11(12)10(14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 3-phenyl-2-sulfanylidenepropanoate?
ethyl 3-phenyl-2-sulfanylidenepropanoate has a molecular weight of 208.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-2-sulfanylidenepropanoate is sourced from PubChem (CID 54295653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).