ethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate

C15H24O3S — CID 101098095

IUPACethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate
SMILESCCOC(=O)CCSC(=O)C(C)C1CC=C(C)CC1
InChIInChI=1S/C15H24O3S/c1-4-18-14(16)9-10-19-15(17)12(3)13-7-5-11(2)6-8-13/h5,12-13H,4,6-10H2,1-3H3
InChIKeyFWVYJGMOUMVADT-UHFFFAOYSA-N
MW284.42 g/mol
LogP3.58
Rot. Bonds6

About ethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate

ethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate (PubChem CID 101098095) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is ethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate
PubChem CID101098095
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Nameethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate
SMILESCCOC(=O)CCSC(=O)C(C)C1CC=C(C)CC1
InChIInChI=1S/C15H24O3S/c1-4-18-14(16)9-10-19-15(17)12(3)13-7-5-11(2)6-8-13/h5,12-13H,4,6-10H2,1-3H3
InChIKeyFWVYJGMOUMVADT-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-(4-methylcyclohex-3-en-1-yl)butanoate
CID 174988671
methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate
CID 85377687
ethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 178071881
2-[(1S)-4-methylcyclohex-3-en-1-yl]-1-tritiopropan-1-ol
CID 10931690
3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal
CID 15875413
ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate
CID 161497380
ethyl 3-[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]sulfanylpropanoate
CID 153288741
ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
CID 175763412
2-(4-methylcyclohex-3-en-1-yl)-N-(3-trihydroxysilylpropyl)propanamide
CID 102027770
triethoxy-[(2R)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propyl]silane
CID 124629998
(E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one
CID 90805896
2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol
CID 59610016

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate?
The IUPAC name of ethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate (CID 101098095) is ethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate?
The canonical SMILES for ethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate is CCOC(=O)CCSC(=O)C(C)C1CC=C(C)CC1.
What is the InChIKey of ethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate?
The InChIKey is FWVYJGMOUMVADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-4-18-14(16)9-10-19-15(17)12(3)13-7-5-11(2)6-8-13/h5,12-13H,4,6-10H2,1-3H3.
What are the key properties of ethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate?
ethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate has a molecular weight of 284.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-methylcyclohex-3-en-1-yl)propanoylsulfanyl]propanoate is sourced from PubChem (CID 101098095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).