[4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol

C17H26ClNOS — CID 28766387

IUPAC[4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol
SMILESCSCCCN1CCC(CO)(Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H26ClNOS/c1-21-12-4-9-19-10-7-17(14-20,8-11-19)13-15-5-2-3-6-16(15)18/h2-3,5-6,20H,4,7-14H2,1H3
InChIKeyRJUVPEXGJMIYAN-UHFFFAOYSA-N
MW327.92 g/mol
LogP3.71
Rot. Bonds7

About [4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol

[4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol (PubChem CID 28766387) has the molecular formula C17H26ClNOS and a molecular weight of 327.92 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol
PubChem CID28766387
Molecular FormulaC17H26ClNOS
Molecular Weight327.92 g/mol
Exact Mass327.14
IUPAC Name[4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol
SMILESCSCCCN1CCC(CO)(Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H26ClNOS/c1-21-12-4-9-19-10-7-17(14-20,8-11-19)13-15-5-2-3-6-16(15)18/h2-3,5-6,20H,4,7-14H2,1H3
InChIKeyRJUVPEXGJMIYAN-UHFFFAOYSA-N
XLogP3.71
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.92
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-Chloro-phenyl)-1-methyl-piperidin-3-ylmethylsulfanyl]-ethanol
CID 44398428
2-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]ethanol
CID 11514940
2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]-methylsulfanyl]ethanol
CID 11594586
2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-ethanol
CID 11659423
[1-[1-Methyl-2-(methylthio)ethyl]-4-(2-phenylethyl)-4-piperidinyl]methanol
CID 16190963
[1-[1-Methyl-2-(methylthio)ethyl]-4-(3-phenylpropyl)piperidin-4-yl]methanol
CID 16191775
[4-(2-Chlorobenzyl)-1-(2-methylbutyl)piperidin-4-yl]methanol
CID 16187297
[4-(4-Chlorobenzyl)-1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methanol
CID 16191220
[4-(4-Chlorobenzyl)-1-(3-phenylpropyl)piperidin-4-yl]methanol
CID 16191719
{4-(2-chlorobenzyl)-1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}methanol
CID 16192056
JZ-III-84
CID 11255037
2-[[(3R,4S)-4-(4-chlorophenyl)-1-(111C)methylpiperidin-3-yl]methylsulfanyl]ethanol
CID 15605632

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol?
The IUPAC name of [4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol (CID 28766387) is [4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol.
What is the SMILES notation for [4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol?
The canonical SMILES for [4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol is CSCCCN1CCC(CO)(Cc2ccccc2Cl)CC1.
What is the InChIKey of [4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol?
The InChIKey is RJUVPEXGJMIYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNOS/c1-21-12-4-9-19-10-7-17(14-20,8-11-19)13-15-5-2-3-6-16(15)18/h2-3,5-6,20H,4,7-14H2,1H3.
What are the key properties of [4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol?
[4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol has a molecular weight of 327.92 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol is sourced from PubChem (CID 28766387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).