4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine

C18H20ClNOS — CID 139746775

IUPAC4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine
SMILESClc1ccc(Oc2ccc(SCC3CCNCC3)cc2)cc1
InChIInChI=1S/C18H20ClNOS/c19-15-1-3-16(4-2-15)21-17-5-7-18(8-6-17)22-13-14-9-11-20-12-10-14/h1-8,14,20H,9-13H2
InChIKeyZBMSGBBLFQGYDC-UHFFFAOYSA-N
MW333.88 g/mol
LogP5.22
Rot. Bonds5

About 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine

4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine (PubChem CID 139746775) has the molecular formula C18H20ClNOS and a molecular weight of 333.88 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine.

Molecular Properties

Compound Name4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine
PubChem CID139746775
Molecular FormulaC18H20ClNOS
Molecular Weight333.88 g/mol
Exact Mass333.10
IUPAC Name4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine
SMILESClc1ccc(Oc2ccc(SCC3CCNCC3)cc2)cc1
InChIInChI=1S/C18H20ClNOS/c19-15-1-3-16(4-2-15)21-17-5-7-18(8-6-17)22-13-14-9-11-20-12-10-14/h1-8,14,20H,9-13H2
InChIKeyZBMSGBBLFQGYDC-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.88
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)sulfanylmethyl]azetidine
CID 115070934
4-(phenylsulfanylmethyl)azepane
CID 105478503
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CID 86273324
N-[4-(piperidin-4-ylmethylsulfanyl)phenyl]acetamide
CID 82303870
1,4-bis(4-chlorophenoxy)benzene
CID 10996522
4-[3-(4-chlorophenyl)prop-2-ynyl]piperidine
CID 67084457
S-[4-(4-chlorophenoxy)phenyl]thiohydroxylamine
CID 143260903
2-(4-chlorophenyl)sulfanyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119388445
4-(pyrrolidin-3-ylmethylsulfanyl)pyridine;hydrochloride
CID 71303201
[4-(4-chlorophenoxy)phenyl]sulfanylmethyl oxane-4-carboxylate
CID 67581863
2-chloro-3-(piperidin-4-ylmethylsulfanyl)quinoxaline;hydrochloride
CID 71639828
4-(4-chlorophenoxy)azepane
CID 63904264

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine?
The IUPAC name of 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine (CID 139746775) is 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine.
What is the SMILES notation for 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine?
The canonical SMILES for 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine is Clc1ccc(Oc2ccc(SCC3CCNCC3)cc2)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine?
The InChIKey is ZBMSGBBLFQGYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNOS/c19-15-1-3-16(4-2-15)21-17-5-7-18(8-6-17)22-13-14-9-11-20-12-10-14/h1-8,14,20H,9-13H2.
What are the key properties of 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine?
4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine has a molecular weight of 333.88 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine is sourced from PubChem (CID 139746775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).