ethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate

C12H22O2S — CID 22954341

IUPACethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(CCCCSC)CCC1
InChIInChI=1S/C12H22O2S/c1-3-14-11(13)12(8-6-9-12)7-4-5-10-15-2/h3-10H2,1-2H3
InChIKeyYGIKMOCQLWESCS-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.25
Rot. Bonds7

About ethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate

ethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate (PubChem CID 22954341) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is ethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate
PubChem CID22954341
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Nameethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(CCCCSC)CCC1
InChIInChI=1S/C12H22O2S/c1-3-14-11(13)12(8-6-9-12)7-4-5-10-15-2/h3-10H2,1-2H3
InChIKeyYGIKMOCQLWESCS-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate (CID 22954341) is ethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate is CCOC(=O)C1(CCCCSC)CCC1.
What is the InChIKey of ethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate?
The InChIKey is YGIKMOCQLWESCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-3-14-11(13)12(8-6-9-12)7-4-5-10-15-2/h3-10H2,1-2H3.
What are the key properties of ethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate?
ethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate has a molecular weight of 230.37 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 22954341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).