(1-methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate

C12H23NO2S — CID 22088500

IUPAC(1-methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate
SMILESCSCCC(C)C(=O)OC1CCN(C)CC1
InChIInChI=1S/C12H23NO2S/c1-10(6-9-16-3)12(14)15-11-4-7-13(2)8-5-11/h10-11H,4-9H2,1-3H3
InChIKeySURYQCPBGKSLOU-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.01
Rot. Bonds5

About (1-methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate

(1-methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate (PubChem CID 22088500) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate
PubChem CID22088500
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name(1-methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate
SMILESCSCCC(C)C(=O)OC1CCN(C)CC1
InChIInChI=1S/C12H23NO2S/c1-10(6-9-16-3)12(14)15-11-4-7-13(2)8-5-11/h10-11H,4-9H2,1-3H3
InChIKeySURYQCPBGKSLOU-UHFFFAOYSA-N
XLogP2.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate?
The IUPAC name of (1-methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate (CID 22088500) is (1-methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate is CSCCC(C)C(=O)OC1CCN(C)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate?
The InChIKey is SURYQCPBGKSLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-10(6-9-16-3)12(14)15-11-4-7-13(2)8-5-11/h10-11H,4-9H2,1-3H3.
What are the key properties of (1-methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate?
(1-methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate has a molecular weight of 245.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 2-methyl-4-methylsulfanylbutanoate is sourced from PubChem (CID 22088500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).