ethyl 4-ethoxycarbothioylsulfanyl-2-methyl-4-(2-oxocyclopentyl)butanoate

C15H24O4S2 — CID 153448596

IUPACethyl 4-ethoxycarbothioylsulfanyl-2-methyl-4-(2-oxocyclopentyl)butanoate
SMILESCCOC(=O)C(C)CC(SC(=S)OCC)C1CCCC1=O
InChIInChI=1S/C15H24O4S2/c1-4-18-14(17)10(3)9-13(21-15(20)19-5-2)11-7-6-8-12(11)16/h10-11,13H,4-9H2,1-3H3
InChIKeyCKNPRBAKRBTGQW-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.37
Rot. Bonds7

About ethyl 4-ethoxycarbothioylsulfanyl-2-methyl-4-(2-oxocyclopentyl)butanoate

ethyl 4-ethoxycarbothioylsulfanyl-2-methyl-4-(2-oxocyclopentyl)butanoate (PubChem CID 153448596) has the molecular formula C15H24O4S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is ethyl 4-ethoxycarbothioylsulfanyl-2-methyl-4-(2-oxocyclopentyl)butanoate.

Molecular Properties

Compound Nameethyl 4-ethoxycarbothioylsulfanyl-2-methyl-4-(2-oxocyclopentyl)butanoate
PubChem CID153448596
Molecular FormulaC15H24O4S2
Molecular Weight332.49 g/mol
Exact Mass332.11
IUPAC Nameethyl 4-ethoxycarbothioylsulfanyl-2-methyl-4-(2-oxocyclopentyl)butanoate
SMILESCCOC(=O)C(C)CC(SC(=S)OCC)C1CCCC1=O
InChIInChI=1S/C15H24O4S2/c1-4-18-14(17)10(3)9-13(21-15(20)19-5-2)11-7-6-8-12(11)16/h10-11,13H,4-9H2,1-3H3
InChIKeyCKNPRBAKRBTGQW-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(13-Ethoxycarbothioylsulfanyl-14,14-dimethyl-10-oxopentadecyl) acetate
CID 134881388
Methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate
CID 135033070
ethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate
CID 11616326
Ethyl 15-acetylthio-9-oxo-prostanoate
CID 18594874
Ethyl 7-[2-(2-acetyloxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate
CID 21565859
Decyl 7-(2-heptylsulfanyl-5-oxocyclopentyl)heptanoate
CID 21565942
Ethyl 7-(2-nonylsulfanyl-5-oxocyclopentyl)heptanoate
CID 21566056
2-(6-Carbethoxyhexyl)-3-heptylthio-cyclopentanone
CID 21566173
2-(Carbethoxyhexyl)-3-propylthio-cyclopentanone
CID 54393918
Ethyl 4-cyclopentyl-4-oxo-2-(sulfanylmethyl)butanoate
CID 58168612
Methyl 6-acetyl-11-methylsulfanyl-9-oxoundecanoate
CID 88201671
Methyl 9-methylsulfanyl-7-oxo-6-(2-sulfanylethyl)nonanoate
CID 88201674

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxycarbothioylsulfanyl-2-methyl-4-(2-oxocyclopentyl)butanoate?
The IUPAC name of ethyl 4-ethoxycarbothioylsulfanyl-2-methyl-4-(2-oxocyclopentyl)butanoate (CID 153448596) is ethyl 4-ethoxycarbothioylsulfanyl-2-methyl-4-(2-oxocyclopentyl)butanoate.
What is the SMILES notation for ethyl 4-ethoxycarbothioylsulfanyl-2-methyl-4-(2-oxocyclopentyl)butanoate?
The canonical SMILES for ethyl 4-ethoxycarbothioylsulfanyl-2-methyl-4-(2-oxocyclopentyl)butanoate is CCOC(=O)C(C)CC(SC(=S)OCC)C1CCCC1=O.
What is the InChIKey of ethyl 4-ethoxycarbothioylsulfanyl-2-methyl-4-(2-oxocyclopentyl)butanoate?
The InChIKey is CKNPRBAKRBTGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S2/c1-4-18-14(17)10(3)9-13(21-15(20)19-5-2)11-7-6-8-12(11)16/h10-11,13H,4-9H2,1-3H3.
What are the key properties of ethyl 4-ethoxycarbothioylsulfanyl-2-methyl-4-(2-oxocyclopentyl)butanoate?
ethyl 4-ethoxycarbothioylsulfanyl-2-methyl-4-(2-oxocyclopentyl)butanoate has a molecular weight of 332.49 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxycarbothioylsulfanyl-2-methyl-4-(2-oxocyclopentyl)butanoate is sourced from PubChem (CID 153448596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).