ethyl 1-butylsulfanylcarbothioyl-2-oxocyclopentane-1-carboxylate

C13H20O3S2 — CID 11000726

IUPACethyl 1-butylsulfanylcarbothioyl-2-oxocyclopentane-1-carboxylate
SMILESCCCCSC(=S)C1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C13H20O3S2/c1-3-5-9-18-12(17)13(11(15)16-4-2)8-6-7-10(13)14/h3-9H2,1-2H3
InChIKeyRNZVIUHCLLLZQN-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.15
Rot. Bonds6

About ethyl 1-butylsulfanylcarbothioyl-2-oxocyclopentane-1-carboxylate

ethyl 1-butylsulfanylcarbothioyl-2-oxocyclopentane-1-carboxylate (PubChem CID 11000726) has the molecular formula C13H20O3S2 and a molecular weight of 288.43 g/mol. Its IUPAC name is ethyl 1-butylsulfanylcarbothioyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-butylsulfanylcarbothioyl-2-oxocyclopentane-1-carboxylate
PubChem CID11000726
Molecular FormulaC13H20O3S2
Molecular Weight288.43 g/mol
Exact Mass288.09
IUPAC Nameethyl 1-butylsulfanylcarbothioyl-2-oxocyclopentane-1-carboxylate
SMILESCCCCSC(=S)C1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C13H20O3S2/c1-3-5-9-18-12(17)13(11(15)16-4-2)8-6-7-10(13)14/h3-9H2,1-2H3
InChIKeyRNZVIUHCLLLZQN-UHFFFAOYSA-N
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Methylsulfanylethyl 2-oxocyclopentane-1-carboxylate
CID 11535771
Ethyl 4-oxo-5-propan-2-ylthiolane-3-carboxylate
CID 10036263
Ethyl 4-oxo-2-propylthiolane-3-carboxylate
CID 13442800
Ethyl 4-ethyl-3-oxothiolane-2-carboxylate
CID 18434562
Propyl 4-ethyl-3-oxothiolane-2-carboxylate
CID 18434824
Ethyl 3-Oxo-3-(tetrahydro-2H-thiopyran-4-yl)propanoate
CID 69929626
Ethyl 2,2-dimethyl-3-oxo-3-(thiolan-2-yl)propanoate
CID 80637848
Ethyl 5-(t-butylthio)-2,2-dimethyl-oxo-pentanoate
CID 86639991
Propan-2-yl 4-ethyl-3-oxothiolane-2-carboxylate
CID 140460938
Ethyl 2-methyl-3-oxo-3-(thiolan-3-yl)propanoate
CID 176838300
Methyl 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate
CID 176838301
Ethyl 3-oxo-3-(thiolan-3-yl)propanoate
CID 176838351

Frequently Asked Questions

What is the IUPAC name of ethyl 1-butylsulfanylcarbothioyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-butylsulfanylcarbothioyl-2-oxocyclopentane-1-carboxylate (CID 11000726) is ethyl 1-butylsulfanylcarbothioyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-butylsulfanylcarbothioyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-butylsulfanylcarbothioyl-2-oxocyclopentane-1-carboxylate is CCCCSC(=S)C1(C(=O)OCC)CCCC1=O.
What is the InChIKey of ethyl 1-butylsulfanylcarbothioyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is RNZVIUHCLLLZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S2/c1-3-5-9-18-12(17)13(11(15)16-4-2)8-6-7-10(13)14/h3-9H2,1-2H3.
What are the key properties of ethyl 1-butylsulfanylcarbothioyl-2-oxocyclopentane-1-carboxylate?
ethyl 1-butylsulfanylcarbothioyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 288.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butylsulfanylcarbothioyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 11000726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).