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

C11H20O2S — CID 23531289

IUPACmethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CCCCSC)CCC1
InChIInChI=1S/C11H20O2S/c1-13-10(12)11(7-5-8-11)6-3-4-9-14-2/h3-9H2,1-2H3
InChIKeyOFZJHDOBQCERFO-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.86
Rot. Bonds6

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

methyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate (PubChem CID 23531289) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is methyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate
PubChem CID23531289
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Namemethyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CCCCSC)CCC1
InChIInChI=1S/C11H20O2S/c1-13-10(12)11(7-5-8-11)6-3-4-9-14-2/h3-9H2,1-2H3
InChIKeyOFZJHDOBQCERFO-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.86
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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Related Compounds

CID 166674197
CID 166674197
CID 10563119
CID 10563119
CID 17927434
CID 17927434
CID 22660099
CID 22660099
CID 22954341
CID 22954341
CID 22954342
CID 22954342
CID 22954344
CID 22954344
CID 22954345
CID 22954345
CID 23384150
CID 23384150
CID 23384159
CID 23384159
CID 57574415
CID 57574415
CID 58815101
CID 58815101

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate (CID 23531289) is methyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate is COC(=O)C1(CCCCSC)CCC1.
What is the InChIKey of methyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate?
The InChIKey is OFZJHDOBQCERFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-13-10(12)11(7-5-8-11)6-3-4-9-14-2/h3-9H2,1-2H3.
What are the key properties of methyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate?
methyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate has a molecular weight of 216.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 23531289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).