ethyl (E,2E)-2-[5-(phenylsulfanylmethyl)oxolan-2-ylidene]hex-4-enoate

C19H24O3S — CID 10854047

IUPACethyl (E,2E)-2-[5-(phenylsulfanylmethyl)oxolan-2-ylidene]hex-4-enoate
SMILESC/C=C/C/C(C(=O)OCC)=C1/CCC(CSc2ccccc2)O1
InChIInChI=1S/C19H24O3S/c1-3-5-11-17(19(20)21-4-2)18-13-12-15(22-18)14-23-16-9-7-6-8-10-16/h3,5-10,15H,4,11-14H2,1-2H3/b5-3+,18-17+
InChIKeyCEIHGGQLCXDUEA-UTCKLEJXSA-N
MW332.47 g/mol
LogP4.74
Rot. Bonds7

About ethyl (E,2E)-2-[5-(phenylsulfanylmethyl)oxolan-2-ylidene]hex-4-enoate

ethyl (E,2E)-2-[5-(phenylsulfanylmethyl)oxolan-2-ylidene]hex-4-enoate (PubChem CID 10854047) has the molecular formula C19H24O3S and a molecular weight of 332.47 g/mol. Its IUPAC name is ethyl (E,2E)-2-[5-(phenylsulfanylmethyl)oxolan-2-ylidene]hex-4-enoate.

Molecular Properties

Compound Nameethyl (E,2E)-2-[5-(phenylsulfanylmethyl)oxolan-2-ylidene]hex-4-enoate
PubChem CID10854047
Molecular FormulaC19H24O3S
Molecular Weight332.47 g/mol
Exact Mass332.14
IUPAC Nameethyl (E,2E)-2-[5-(phenylsulfanylmethyl)oxolan-2-ylidene]hex-4-enoate
SMILESC/C=C/C/C(C(=O)OCC)=C1/CCC(CSc2ccccc2)O1
InChIInChI=1S/C19H24O3S/c1-3-5-11-17(19(20)21-4-2)18-13-12-15(22-18)14-23-16-9-7-6-8-10-16/h3,5-10,15H,4,11-14H2,1-2H3/b5-3+,18-17+
InChIKeyCEIHGGQLCXDUEA-UTCKLEJXSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-Butyl 5-methyl 4-((phenylthio)methylene)-2-pentenedioate
CID 5386766
6-Fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylic acid ethyl ester
CID 12586994
4-methyl-2-phenylsulfanyl-2H-furan-5-one
CID 138970362
3-phenylsulfanyl-2-propan-2-yl-2H-furan-5-one
CID 336045
ethyl 4-ethoxy-2-phenylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865304
ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865309
3-Methyl-2-buten-1-yl 2-(phenylthio)acetate
CID 531222
5(S)-5-Methyl-2-(phenylthio)-dihydrofuran-2(3H)-one
CID 10262470
2(5H)-Furanone, 5-methyl-4-(phenylthio)-
CID 10536283
Ethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate
CID 11109053
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-(phenylthio)-, ethyl ester
CID 11832287
(6E)-2-methyl-9-phenylsulfanyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 12472686

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2E)-2-[5-(phenylsulfanylmethyl)oxolan-2-ylidene]hex-4-enoate?
The IUPAC name of ethyl (E,2E)-2-[5-(phenylsulfanylmethyl)oxolan-2-ylidene]hex-4-enoate (CID 10854047) is ethyl (E,2E)-2-[5-(phenylsulfanylmethyl)oxolan-2-ylidene]hex-4-enoate.
What is the SMILES notation for ethyl (E,2E)-2-[5-(phenylsulfanylmethyl)oxolan-2-ylidene]hex-4-enoate?
The canonical SMILES for ethyl (E,2E)-2-[5-(phenylsulfanylmethyl)oxolan-2-ylidene]hex-4-enoate is C/C=C/C/C(C(=O)OCC)=C1/CCC(CSc2ccccc2)O1.
What is the InChIKey of ethyl (E,2E)-2-[5-(phenylsulfanylmethyl)oxolan-2-ylidene]hex-4-enoate?
The InChIKey is CEIHGGQLCXDUEA-UTCKLEJXSA-N. The full InChI is InChI=1S/C19H24O3S/c1-3-5-11-17(19(20)21-4-2)18-13-12-15(22-18)14-23-16-9-7-6-8-10-16/h3,5-10,15H,4,11-14H2,1-2H3/b5-3+,18-17+.
What are the key properties of ethyl (E,2E)-2-[5-(phenylsulfanylmethyl)oxolan-2-ylidene]hex-4-enoate?
ethyl (E,2E)-2-[5-(phenylsulfanylmethyl)oxolan-2-ylidene]hex-4-enoate has a molecular weight of 332.47 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2E)-2-[5-(phenylsulfanylmethyl)oxolan-2-ylidene]hex-4-enoate is sourced from PubChem (CID 10854047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).