ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate

C11H12O2S2 — CID 72543001

IUPACethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate
SMILESCCOC(=O)C(S)=C(S)c1ccccc1
InChIInChI=1S/C11H12O2S2/c1-2-13-11(12)10(15)9(14)8-6-4-3-5-7-8/h3-7,14-15H,2H2,1H3
InChIKeyLRZWWGHOLCFXBD-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.78
Rot. Bonds3

About ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate

ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate (PubChem CID 72543001) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate
PubChem CID72543001
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC Nameethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate
SMILESCCOC(=O)C(S)=C(S)c1ccccc1
InChIInChI=1S/C11H12O2S2/c1-2-13-11(12)10(15)9(14)8-6-4-3-5-7-8/h3-7,14-15H,2H2,1H3
InChIKeyLRZWWGHOLCFXBD-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate
CID 131879018
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-phenylpent-2-enoate
CID 148550128
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54729638
ethyl (E)-2-bromo-3-chloro-3-phenylprop-2-enoate
CID 100992356
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (2Z)-2-hydroxyimino-2-phenylacetate
CID 15075005
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate?
The IUPAC name of ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate (CID 72543001) is ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate?
The canonical SMILES for ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate is CCOC(=O)C(S)=C(S)c1ccccc1.
What is the InChIKey of ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate?
The InChIKey is LRZWWGHOLCFXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S2/c1-2-13-11(12)10(15)9(14)8-6-4-3-5-7-8/h3-7,14-15H,2H2,1H3.
What are the key properties of ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate?
ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate has a molecular weight of 240.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate is sourced from PubChem (CID 72543001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).