methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride

C14H19Cl2NO2S — CID 23000853

IUPACmethyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
SMILESCOC(=O)C(c1ccccc1Cl)N1CCC(S)CC1.Cl
InChIInChI=1S/C14H18ClNO2S.ClH/c1-18-14(17)13(11-4-2-3-5-12(11)15)16-8-6-10(19)7-9-16;/h2-5,10,13,19H,6-9H2,1H3;1H
InChIKeyOCUKIRHXHKSPMR-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.37
Rot. Bonds3

About methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride

methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride (PubChem CID 23000853) has the molecular formula C14H19Cl2NO2S and a molecular weight of 336.28 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
PubChem CID23000853
Molecular FormulaC14H19Cl2NO2S
Molecular Weight336.28 g/mol
Exact Mass335.05
IUPAC Namemethyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
SMILESCOC(=O)C(c1ccccc1Cl)N1CCC(S)CC1.Cl
InChIInChI=1S/C14H18ClNO2S.ClH/c1-18-14(17)13(11-4-2-3-5-12(11)15)16-8-6-10(19)7-9-16;/h2-5,10,13,19H,6-9H2,1H3;1H
InChIKeyOCUKIRHXHKSPMR-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(2-chlorophenyl)-2-[(3Z)-3-(2-oxopropylidene)-4-sulfanylpiperidin-1-yl]acetate
CID 129157138
methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate
CID 86984115
methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094
methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate
CID 138713974
methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid
CID 71497118
methyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate
CID 129157074
methyl 2-(2-chlorophenyl)-2-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetate
CID 55573977
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955
(2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 122377890
methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate
CID 55554640
methyl 2-(2-chlorophenyl)-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]acetate
CID 42891125
methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 31882195

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride (CID 23000853) is methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride is COC(=O)C(c1ccccc1Cl)N1CCC(S)CC1.Cl.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride?
The InChIKey is OCUKIRHXHKSPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S.ClH/c1-18-14(17)13(11-4-2-3-5-12(11)15)16-8-6-10(19)7-9-16;/h2-5,10,13,19H,6-9H2,1H3;1H.
What are the key properties of methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride?
methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride has a molecular weight of 336.28 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride is sourced from PubChem (CID 23000853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).