(4-butan-2-ylsulfanyl-1-methyl-4-phenylpiperidin-3-yl) acetate;hydrochloride

C18H28ClNO2S — CID 20574111

IUPAC(4-butan-2-ylsulfanyl-1-methyl-4-phenylpiperidin-3-yl) acetate;hydrochloride
SMILESCCC(C)SC1(c2ccccc2)CCN(C)CC1OC(C)=O.Cl
InChIInChI=1S/C18H27NO2S.ClH/c1-5-14(2)22-18(16-9-7-6-8-10-16)11-12-19(4)13-17(18)21-15(3)20;/h6-10,14,17H,5,11-13H2,1-4H3;1H
InChIKeyNWMZGQKUQHPXQU-UHFFFAOYSA-N
MW357.95 g/mol
LogP4.10
Rot. Bonds5

About (4-butan-2-ylsulfanyl-1-methyl-4-phenylpiperidin-3-yl) acetate;hydrochloride

(4-butan-2-ylsulfanyl-1-methyl-4-phenylpiperidin-3-yl) acetate;hydrochloride (PubChem CID 20574111) has the molecular formula C18H28ClNO2S and a molecular weight of 357.95 g/mol. Its IUPAC name is (4-butan-2-ylsulfanyl-1-methyl-4-phenylpiperidin-3-yl) acetate;hydrochloride.

Molecular Properties

Compound Name(4-butan-2-ylsulfanyl-1-methyl-4-phenylpiperidin-3-yl) acetate;hydrochloride
PubChem CID20574111
Molecular FormulaC18H28ClNO2S
Molecular Weight357.95 g/mol
Exact Mass357.15
IUPAC Name(4-butan-2-ylsulfanyl-1-methyl-4-phenylpiperidin-3-yl) acetate;hydrochloride
SMILESCCC(C)SC1(c2ccccc2)CCN(C)CC1OC(C)=O.Cl
InChIInChI=1S/C18H27NO2S.ClH/c1-5-14(2)22-18(16-9-7-6-8-10-16)11-12-19(4)13-17(18)21-15(3)20;/h6-10,14,17H,5,11-13H2,1-4H3;1H
InChIKeyNWMZGQKUQHPXQU-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.95
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylsulfanyl-1-methyl-4-phenylpiperidin-3-yl) acetate;hydrochloride?
The IUPAC name of (4-butan-2-ylsulfanyl-1-methyl-4-phenylpiperidin-3-yl) acetate;hydrochloride (CID 20574111) is (4-butan-2-ylsulfanyl-1-methyl-4-phenylpiperidin-3-yl) acetate;hydrochloride.
What is the SMILES notation for (4-butan-2-ylsulfanyl-1-methyl-4-phenylpiperidin-3-yl) acetate;hydrochloride?
The canonical SMILES for (4-butan-2-ylsulfanyl-1-methyl-4-phenylpiperidin-3-yl) acetate;hydrochloride is CCC(C)SC1(c2ccccc2)CCN(C)CC1OC(C)=O.Cl.
What is the InChIKey of (4-butan-2-ylsulfanyl-1-methyl-4-phenylpiperidin-3-yl) acetate;hydrochloride?
The InChIKey is NWMZGQKUQHPXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S.ClH/c1-5-14(2)22-18(16-9-7-6-8-10-16)11-12-19(4)13-17(18)21-15(3)20;/h6-10,14,17H,5,11-13H2,1-4H3;1H.
What are the key properties of (4-butan-2-ylsulfanyl-1-methyl-4-phenylpiperidin-3-yl) acetate;hydrochloride?
(4-butan-2-ylsulfanyl-1-methyl-4-phenylpiperidin-3-yl) acetate;hydrochloride has a molecular weight of 357.95 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylsulfanyl-1-methyl-4-phenylpiperidin-3-yl) acetate;hydrochloride is sourced from PubChem (CID 20574111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).