methyl 2-cyclobutyl-3-methylsulfanylpropanoate

C9H16O2S — CID 117245749

IUPACmethyl 2-cyclobutyl-3-methylsulfanylpropanoate
SMILESCOC(=O)C(CSC)C1CCC1
InChIInChI=1S/C9H16O2S/c1-11-9(10)8(6-12-2)7-4-3-5-7/h7-8H,3-6H2,1-2H3
InChIKeyMXBAJXRRRVLUHY-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.94
Rot. Bonds4

About methyl 2-cyclobutyl-3-methylsulfanylpropanoate

methyl 2-cyclobutyl-3-methylsulfanylpropanoate (PubChem CID 117245749) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is methyl 2-cyclobutyl-3-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-cyclobutyl-3-methylsulfanylpropanoate
PubChem CID117245749
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Namemethyl 2-cyclobutyl-3-methylsulfanylpropanoate
SMILESCOC(=O)C(CSC)C1CCC1
InChIInChI=1S/C9H16O2S/c1-11-9(10)8(6-12-2)7-4-3-5-7/h7-8H,3-6H2,1-2H3
InChIKeyMXBAJXRRRVLUHY-UHFFFAOYSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-cyclobutyl-3-(cyclobutylamino)propanoate
CID 117245680
methyl 2-cyclopentyl-3-sulfanylpropanoate
CID 117245914
methyl 2-cyclopentyl-3-(cyclopropylamino)propanoate
CID 117245851
dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate
CID 101071266
methyl (2S)-2-cyclohexylpent-4-ynoate
CID 58939028
methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate
CID 58938762
methyl 2-cyclopropyl-3-(methylamino)propanoate
CID 117245476
methyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methoxypropanoate
CID 134952784
methyl 3-cyclohexyl-3-hydroxy-2-methoxypropanoate
CID 122389974
methyl 3-(cyclobutylamino)-2-(oxolan-3-yl)propanoate
CID 117238072
dimethyl 2-cyclohexylpropanedioate
CID 2793740
methyl 3-methoxy-2-(oxan-4-yl)propanoate
CID 117239855

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclobutyl-3-methylsulfanylpropanoate?
The IUPAC name of methyl 2-cyclobutyl-3-methylsulfanylpropanoate (CID 117245749) is methyl 2-cyclobutyl-3-methylsulfanylpropanoate.
What is the SMILES notation for methyl 2-cyclobutyl-3-methylsulfanylpropanoate?
The canonical SMILES for methyl 2-cyclobutyl-3-methylsulfanylpropanoate is COC(=O)C(CSC)C1CCC1.
What is the InChIKey of methyl 2-cyclobutyl-3-methylsulfanylpropanoate?
The InChIKey is MXBAJXRRRVLUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-11-9(10)8(6-12-2)7-4-3-5-7/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 2-cyclobutyl-3-methylsulfanylpropanoate?
methyl 2-cyclobutyl-3-methylsulfanylpropanoate has a molecular weight of 188.29 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclobutyl-3-methylsulfanylpropanoate is sourced from PubChem (CID 117245749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).