ethyl 4-(4-phenylsulfanylcyclohex-2-en-1-yl)butanoate

C18H24O2S — CID 71344596

IUPACethyl 4-(4-phenylsulfanylcyclohex-2-en-1-yl)butanoate
SMILESCCOC(=O)CCCC1C=CC(Sc2ccccc2)CC1
InChIInChI=1S/C18H24O2S/c1-2-20-18(19)10-6-7-15-11-13-17(14-12-15)21-16-8-4-3-5-9-16/h3-5,8-9,11,13,15,17H,2,6-7,10,12,14H2,1H3
InChIKeyRFZHVLVJOSHBQM-UHFFFAOYSA-N
MW304.46 g/mol
LogP4.85
Rot. Bonds7

About ethyl 4-(4-phenylsulfanylcyclohex-2-en-1-yl)butanoate

ethyl 4-(4-phenylsulfanylcyclohex-2-en-1-yl)butanoate (PubChem CID 71344596) has the molecular formula C18H24O2S and a molecular weight of 304.46 g/mol. Its IUPAC name is ethyl 4-(4-phenylsulfanylcyclohex-2-en-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-phenylsulfanylcyclohex-2-en-1-yl)butanoate
PubChem CID71344596
Molecular FormulaC18H24O2S
Molecular Weight304.46 g/mol
Exact Mass304.15
IUPAC Nameethyl 4-(4-phenylsulfanylcyclohex-2-en-1-yl)butanoate
SMILESCCOC(=O)CCCC1C=CC(Sc2ccccc2)CC1
InChIInChI=1S/C18H24O2S/c1-2-20-18(19)10-6-7-15-11-13-17(14-12-15)21-16-8-4-3-5-9-16/h3-5,8-9,11,13,15,17H,2,6-7,10,12,14H2,1H3
InChIKeyRFZHVLVJOSHBQM-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-oxo-5-phenylsulfanylpentanoate
CID 15064894
ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate
CID 101038851
ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate
CID 10590631
ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate
CID 15835903
ethyl 5,5-difluoro-5-phenylpentanoate
CID 132538459
ethyl 5-phenylhex-5-enoate
CID 146276439
diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate
CID 51794453
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate
CID 101458998
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-phenylsulfanylcyclohex-2-en-1-yl)butanoate?
The IUPAC name of ethyl 4-(4-phenylsulfanylcyclohex-2-en-1-yl)butanoate (CID 71344596) is ethyl 4-(4-phenylsulfanylcyclohex-2-en-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-phenylsulfanylcyclohex-2-en-1-yl)butanoate?
The canonical SMILES for ethyl 4-(4-phenylsulfanylcyclohex-2-en-1-yl)butanoate is CCOC(=O)CCCC1C=CC(Sc2ccccc2)CC1.
What is the InChIKey of ethyl 4-(4-phenylsulfanylcyclohex-2-en-1-yl)butanoate?
The InChIKey is RFZHVLVJOSHBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2S/c1-2-20-18(19)10-6-7-15-11-13-17(14-12-15)21-16-8-4-3-5-9-16/h3-5,8-9,11,13,15,17H,2,6-7,10,12,14H2,1H3.
What are the key properties of ethyl 4-(4-phenylsulfanylcyclohex-2-en-1-yl)butanoate?
ethyl 4-(4-phenylsulfanylcyclohex-2-en-1-yl)butanoate has a molecular weight of 304.46 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-phenylsulfanylcyclohex-2-en-1-yl)butanoate is sourced from PubChem (CID 71344596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).