diethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate

C25H28O4S2 — CID 134899698

IUPACdiethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C(=C/Sc1ccccc1)Sc1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H28O4S2/c1-4-17-25(23(26)28-5-2,24(27)29-6-3)18-22(31-21-15-11-8-12-16-21)19-30-20-13-9-7-10-14-20/h4,7-16,19H,1,5-6,17-18H2,2-3H3/b22-19-
InChIKeyMVCFNVFNIKENJS-QOCHGBHMSA-N
MW456.63 g/mol
LogP6.49
Rot. Bonds12

About diethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate

diethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 134899698) has the molecular formula C25H28O4S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is diethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID134899698
Molecular FormulaC25H28O4S2
Molecular Weight456.63 g/mol
Exact Mass456.14
IUPAC Namediethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C(=C/Sc1ccccc1)Sc1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H28O4S2/c1-4-17-25(23(26)28-5-2,24(27)29-6-3)18-22(31-21-15-11-8-12-16-21)19-30-20-13-9-7-10-14-20/h4,7-16,19H,1,5-6,17-18H2,2-3H3/b22-19-
InChIKeyMVCFNVFNIKENJS-QOCHGBHMSA-N
XLogP6.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Diethyl 2,3-bis[(4-methylphenyl)sulfanyl]butanedioate
CID 220236
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
Ethyl 3,3-bis(phenylsulfanyl)butanoate
CID 12613731
Diethyl(phenylsulfanyl)propanedioate
CID 253984
Dimethyl (2-(phenylthio)ethyl)malonate
CID 390699
Diethyl ethyl(phenylthio)malonate
CID 3016383
Ethyl 3-oxo-2,2-bis(phenylthio)butanoate
CID 11221720
Dimethyl 2-(diphenyl-lambda4-sulfanylidene)propanedioate
CID 12353646
Dimethyl bis(phenylsulfanyl)propanedioate
CID 12353647
Methyl 4,4-bis(phenylsulfanyl)butanoate
CID 12608731
Diethyl 2,2-bis(phenylsulfanyl)propanedioate
CID 12815306

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate (CID 134899698) is diethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C/C(=C/Sc1ccccc1)Sc1ccccc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is MVCFNVFNIKENJS-QOCHGBHMSA-N. The full InChI is InChI=1S/C25H28O4S2/c1-4-17-25(23(26)28-5-2,24(27)29-6-3)18-22(31-21-15-11-8-12-16-21)19-30-20-13-9-7-10-14-20/h4,7-16,19H,1,5-6,17-18H2,2-3H3/b22-19-.
What are the key properties of diethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate?
diethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 456.63 g/mol, XLogP of 6.49, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-2,3-bis(phenylsulfanyl)prop-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 134899698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).