ethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate

C18H24O4S — CID 10337098

IUPACethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate
SMILESCCC[C@H](/C=C(\C)C(=O)OCC)OC(=O)CSc1ccccc1
InChIInChI=1S/C18H24O4S/c1-4-9-15(12-14(3)18(20)21-5-2)22-17(19)13-23-16-10-7-6-8-11-16/h6-8,10-12,15H,4-5,9,13H2,1-3H3/b14-12+/t15-/m1/s1
InChIKeyQBUUGGSCLAAQLE-OKFGHLOFSA-N
MW336.45 g/mol
LogP4.00
Rot. Bonds9

About ethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate

ethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate (PubChem CID 10337098) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is ethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate
PubChem CID10337098
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Nameethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate
SMILESCCC[C@H](/C=C(\C)C(=O)OCC)OC(=O)CSc1ccccc1
InChIInChI=1S/C18H24O4S/c1-4-9-15(12-14(3)18(20)21-5-2)22-17(19)13-23-16-10-7-6-8-11-16/h6-8,10-12,15H,4-5,9,13H2,1-3H3/b14-12+/t15-/m1/s1
InChIKeyQBUUGGSCLAAQLE-OKFGHLOFSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
5-tert-Butyl-3-(phenylthio)-2(5H)-furanone
CID 369519
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
3-(Phenylthio)-2(5H)-furanone
CID 341958
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
5-Methyl-3-(phenylthio)-2(5H)-furanone
CID 369518
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
ethyl (E)-3-phenylsulfanylprop-2-enoate
CID 5383936
2-Butenoic acid, 3-(phenylthio)-, ethyl ester
CID 5373094
(3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid
CID 10924793

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate?
The IUPAC name of ethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate (CID 10337098) is ethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate.
What is the SMILES notation for ethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate?
The canonical SMILES for ethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate is CCC[C@H](/C=C(\C)C(=O)OCC)OC(=O)CSc1ccccc1.
What is the InChIKey of ethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate?
The InChIKey is QBUUGGSCLAAQLE-OKFGHLOFSA-N. The full InChI is InChI=1S/C18H24O4S/c1-4-9-15(12-14(3)18(20)21-5-2)22-17(19)13-23-16-10-7-6-8-11-16/h6-8,10-12,15H,4-5,9,13H2,1-3H3/b14-12+/t15-/m1/s1.
What are the key properties of ethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate?
ethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate has a molecular weight of 336.45 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-2-methyl-4-(2-phenylsulfanylacetyl)oxyhept-2-enoate is sourced from PubChem (CID 10337098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).