2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate

C12H12O3S — CID 154936109

IUPAC2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate
SMILESC=C(C=O)SCCOC(=O)c1ccccc1
InChIInChI=1S/C12H12O3S/c1-10(9-13)16-8-7-15-12(14)11-5-3-2-4-6-11/h2-6,9H,1,7-8H2
InChIKeyBGLORNKESSYCSC-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.29
Rot. Bonds6

About 2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate

2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate (PubChem CID 154936109) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate.

Molecular Properties

Compound Name2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate
PubChem CID154936109
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate
SMILESC=C(C=O)SCCOC(=O)c1ccccc1
InChIInChI=1S/C12H12O3S/c1-10(9-13)16-8-7-15-12(14)11-5-3-2-4-6-11/h2-6,9H,1,7-8H2
InChIKeyBGLORNKESSYCSC-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(2-hydroxyethyldisulfanyl)ethyl benzoate
CID 135307196
5-oxopentyl benzoate
CID 569875
3-(methylideneamino)propyl benzoate
CID 175865335
3-(benzylamino)propyl benzoate
CID 67562495
2-(butyldisulfanyl)ethyl benzoate
CID 101248651
3-benzoyloxypropanoic acid
CID 21263483
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
S-(3-oxoprop-1-en-2-yl) benzenecarbothioate
CID 101469440
formic acid;prop-2-enyl benzoate
CID 174813743
penta-3,4-dienyl benzoate
CID 11252454

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate?
The IUPAC name of 2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate (CID 154936109) is 2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate.
What is the SMILES notation for 2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate?
The canonical SMILES for 2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate is C=C(C=O)SCCOC(=O)c1ccccc1.
What is the InChIKey of 2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate?
The InChIKey is BGLORNKESSYCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-10(9-13)16-8-7-15-12(14)11-5-3-2-4-6-11/h2-6,9H,1,7-8H2.
What are the key properties of 2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate?
2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate has a molecular weight of 236.29 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate is sourced from PubChem (CID 154936109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).